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/H132-15d34fe5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H132-15d34fe5/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/H132-15d34fe5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H132-15d34fe5/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/H132-15d34fe5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H132-15d34fe5/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/H132-15d34fe5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H132-15d34fe5/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/H132-15d34fe5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H132-15d34fe5/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/H132-15d34fe5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H132-15d34fe5/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/H132-15d34fe5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H132-15d34fe5/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/H132-15d34fe5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H132-15d34fe5/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/H132-15d34fe5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H132-15d34fe5/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/H132-15d34fe5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H132-15d34fe5/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: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -390.249645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.249645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.272677 (E_RNA) where: Base-Base interactions energy: -288.347 where: short stacking energy: -113.955 Base-Backbone interact. energy: -0.639 local terms energy: -119.371708 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -22.060 Dist. restrs. and SS energy: 17.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -405.948452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.948452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.595095 (E_RNA) where: Base-Base interactions energy: -305.090 where: short stacking energy: -112.669 Base-Backbone interact. energy: -0.373 local terms energy: -114.484635 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -25.139 Dist. restrs. and SS energy: 13.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (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: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -405.555649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.555649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.054829 (E_RNA) where: Base-Base interactions energy: -295.213 where: short stacking energy: -124.688 Base-Backbone interact. energy: -0.204 local terms energy: -131.637464 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 21.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -379.627487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.627487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.078606 (E_RNA) where: Base-Base interactions energy: -274.153 where: short stacking energy: -99.091 Base-Backbone interact. energy: -1.236 local terms energy: -116.688851 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 12.451 (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: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -425.975955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.975955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.660013 (E_RNA) where: Base-Base interactions energy: -330.138 where: short stacking energy: -121.630 Base-Backbone interact. energy: 1.708 local terms energy: -107.230391 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 9.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -365.290379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.290379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.073898 (E_RNA) where: Base-Base interactions energy: -267.680 where: short stacking energy: -93.222 Base-Backbone interact. energy: -0.278 local terms energy: -109.875728 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 10.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -421.503360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.503360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.217509 (E_RNA) where: Base-Base interactions energy: -312.290 where: short stacking energy: -112.903 Base-Backbone interact. energy: 4.762 local terms energy: -118.688876 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -462.249609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.249609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.316282 (E_RNA) where: Base-Base interactions energy: -332.974 where: short stacking energy: -113.043 Base-Backbone interact. energy: -0.626 local terms energy: -135.716197 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 7.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -406.403296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.403296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.339667 (E_RNA) where: Base-Base interactions energy: -308.954 where: short stacking energy: -120.232 Base-Backbone interact. energy: -1.000 local terms energy: -113.386036 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -28.077 Dist. restrs. and SS energy: 16.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -446.150670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.150670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.541382 (E_RNA) where: Base-Base interactions energy: -323.905 where: short stacking energy: -126.988 Base-Backbone interact. energy: -1.100 local terms energy: -130.535689 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 9.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -406.435069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.435069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.892105 (E_RNA) where: Base-Base interactions energy: -294.371 where: short stacking energy: -117.412 Base-Backbone interact. energy: -1.126 local terms energy: -121.467613 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -28.002 Dist. restrs. and SS energy: 9.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -430.142867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.142867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.207299 (E_RNA) where: Base-Base interactions energy: -329.112 where: short stacking energy: -133.493 Base-Backbone interact. energy: -0.789 local terms energy: -128.306198 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 28.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 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: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -380.784942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.784942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.533032 (E_RNA) where: Base-Base interactions energy: -291.502 where: short stacking energy: -108.007 Base-Backbone interact. energy: 3.966 local terms energy: -113.276115 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -25.999 Dist. restrs. and SS energy: 12.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.279 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -446.732298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.732298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.469740 (E_RNA) where: Base-Base interactions energy: -328.235 where: short stacking energy: -123.655 Base-Backbone interact. energy: -0.027 local terms energy: -123.207695 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -383.172788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.172788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.975263 (E_RNA) where: Base-Base interactions energy: -281.591 where: short stacking energy: -112.728 Base-Backbone interact. energy: -0.831 local terms energy: -119.552893 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -31.288 Dist. restrs. and SS energy: 18.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -467.468490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.468490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.411388 (E_RNA) where: Base-Base interactions energy: -339.946 where: short stacking energy: -132.494 Base-Backbone interact. energy: -1.504 local terms energy: -138.961556 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 12.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -477.582250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.582250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.512022 (E_RNA) where: Base-Base interactions energy: -349.405 where: short stacking energy: -132.036 Base-Backbone interact. energy: 1.596 local terms energy: -142.703369 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 12.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -403.455726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.455726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.387528 (E_RNA) where: Base-Base interactions energy: -313.428 where: short stacking energy: -120.717 Base-Backbone interact. energy: -0.880 local terms energy: -103.308634 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -25.828 Dist. restrs. and SS energy: 13.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -454.473534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.473534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.580555 (E_RNA) where: Base-Base interactions energy: -337.895 where: short stacking energy: -128.082 Base-Backbone interact. energy: -0.791 local terms energy: -136.894795 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: 21.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -433.575197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.575197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.382291 (E_RNA) where: Base-Base interactions energy: -327.486 where: short stacking energy: -119.213 Base-Backbone interact. energy: -0.721 local terms energy: -121.175206 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -30.333 Dist. restrs. and SS energy: 15.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -418.951729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.951729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.249192 (E_RNA) where: Base-Base interactions energy: -321.929 where: short stacking energy: -127.989 Base-Backbone interact. energy: -1.623 local terms energy: -105.728295 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 8.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.031 (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: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -449.236555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.236555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.574649 (E_RNA) where: Base-Base interactions energy: -336.390 where: short stacking energy: -120.779 Base-Backbone interact. energy: -1.471 local terms energy: -127.713214 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -33.450 Dist. restrs. and SS energy: 16.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -377.319277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.319277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.726684 (E_RNA) where: Base-Base interactions energy: -295.269 where: short stacking energy: -114.523 Base-Backbone interact. energy: 0.148 local terms energy: -100.605800 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 18.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -458.758005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.758005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.891540 (E_RNA) where: Base-Base interactions energy: -330.097 where: short stacking energy: -138.627 Base-Backbone interact. energy: -0.480 local terms energy: -137.314465 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -414.292176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.292176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.647211 (E_RNA) where: Base-Base interactions energy: -312.342 where: short stacking energy: -113.640 Base-Backbone interact. energy: -0.435 local terms energy: -122.870322 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -29.543 Dist. restrs. and SS energy: 21.355 (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: 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: 5 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -424.380987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.380987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.254002 (E_RNA) where: Base-Base interactions energy: -319.938 where: short stacking energy: -116.594 Base-Backbone interact. energy: -0.093 local terms energy: -114.599583 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -27.837 Dist. restrs. and SS energy: 8.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (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: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -474.366531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.366531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.568988 (E_RNA) where: Base-Base interactions energy: -350.779 where: short stacking energy: -134.874 Base-Backbone interact. energy: 0.019 local terms energy: -132.161136 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 7.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -467.224881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.224881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.422847 (E_RNA) where: Base-Base interactions energy: -350.156 where: short stacking energy: -141.363 Base-Backbone interact. energy: -0.500 local terms energy: -132.767111 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 16.198 (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: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -472.196516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.196516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.681913 (E_RNA) where: Base-Base interactions energy: -357.475 where: short stacking energy: -136.220 Base-Backbone interact. energy: -0.524 local terms energy: -126.683126 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 12.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -397.881574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.881574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.226721 (E_RNA) where: Base-Base interactions energy: -288.590 where: short stacking energy: -110.543 Base-Backbone interact. energy: -0.596 local terms energy: -127.040834 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -27.180 Dist. restrs. and SS energy: 18.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -496.669255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.669255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.576188 (E_RNA) where: Base-Base interactions energy: -360.414 where: short stacking energy: -135.981 Base-Backbone interact. energy: 1.155 local terms energy: -142.317857 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -399.482063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.482063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.448363 (E_RNA) where: Base-Base interactions energy: -301.562 where: short stacking energy: -109.405 Base-Backbone interact. energy: -0.752 local terms energy: -104.134264 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -24.442 Dist. restrs. and SS energy: 6.966 (S_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: 9 Temperature: 1.250000 Total energy: -430.266809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.266809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.261836 (E_RNA) where: Base-Base interactions energy: -313.093 where: short stacking energy: -133.126 Base-Backbone interact. energy: 2.707 local terms energy: -130.366217 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: 8.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -409.409345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.409345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.568332 (E_RNA) where: Base-Base interactions energy: -301.175 where: short stacking energy: -124.118 Base-Backbone interact. energy: 3.753 local terms energy: -122.146368 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -33.221 Dist. restrs. and SS energy: 10.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -377.073359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.073359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.085491 (E_RNA) where: Base-Base interactions energy: -275.341 where: short stacking energy: -111.003 Base-Backbone interact. energy: -0.048 local terms energy: -117.696187 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: 16.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -491.287557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.287557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.761387 (E_RNA) where: Base-Base interactions energy: -360.258 where: short stacking energy: -142.011 Base-Backbone interact. energy: 0.526 local terms energy: -141.029259 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 9.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -489.935920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.935920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.415426 (E_RNA) where: Base-Base interactions energy: -350.736 where: short stacking energy: -130.421 Base-Backbone interact. energy: -0.451 local terms energy: -147.374854 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 8.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 9 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -456.491996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.491996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.377822 (E_RNA) where: Base-Base interactions energy: -342.871 where: short stacking energy: -126.939 Base-Backbone interact. energy: -0.386 local terms energy: -133.120739 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 19.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -507.851340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.851340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.503038 (E_RNA) where: Base-Base interactions energy: -375.900 where: short stacking energy: -147.920 Base-Backbone interact. energy: -0.563 local terms energy: -135.040503 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -439.521410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.521410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.460676 (E_RNA) where: Base-Base interactions energy: -324.750 where: short stacking energy: -128.829 Base-Backbone interact. energy: 0.030 local terms energy: -136.740871 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -32.753 Dist. restrs. and SS energy: 21.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -432.981174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.981174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.971117 (E_RNA) where: Base-Base interactions energy: -329.372 where: short stacking energy: -111.995 Base-Backbone interact. energy: -0.526 local terms energy: -112.418243 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 7.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -371.401239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.401239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.637603 (E_RNA) where: Base-Base interactions energy: -268.663 where: short stacking energy: -97.333 Base-Backbone interact. energy: -0.420 local terms energy: -111.554690 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -13.335 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -26.676 Dist. restrs. and SS energy: 9.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -423.427268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.427268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.488050 (E_RNA) where: Base-Base interactions energy: -319.952 where: short stacking energy: -105.261 Base-Backbone interact. energy: 0.340 local terms energy: -106.876187 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -30.178 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -387.997368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.997368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.438983 (E_RNA) where: Base-Base interactions energy: -291.170 where: short stacking energy: -111.498 Base-Backbone interact. energy: -0.038 local terms energy: -104.230868 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -30.467 Dist. restrs. and SS energy: 7.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -480.379652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.379652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.487966 (E_RNA) where: Base-Base interactions energy: -348.337 where: short stacking energy: -140.552 Base-Backbone interact. energy: -1.180 local terms energy: -138.970815 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -32.543 Dist. restrs. and SS energy: 8.108 (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: 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: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -506.814145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.814145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.620508 (E_RNA) where: Base-Base interactions energy: -373.906 where: short stacking energy: -137.102 Base-Backbone interact. energy: -0.198 local terms energy: -137.554077 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (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: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -451.582530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.582530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.124717 (E_RNA) where: Base-Base interactions energy: -339.794 where: short stacking energy: -128.776 Base-Backbone interact. energy: -1.550 local terms energy: -128.780185 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 18.542 (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: 11 Temperature: 1.150000 Total energy: -445.735025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.735025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.239297 (E_RNA) where: Base-Base interactions energy: -329.165 where: short stacking energy: -124.720 Base-Backbone interact. energy: -1.278 local terms energy: -131.796477 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -29.551 Dist. restrs. and SS energy: 16.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -429.853685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.853685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.230632 (E_RNA) where: Base-Base interactions energy: -328.416 where: short stacking energy: -126.220 Base-Backbone interact. energy: 0.684 local terms energy: -121.499266 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 19.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -427.746418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.746418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.141388 (E_RNA) where: Base-Base interactions energy: -307.526 where: short stacking energy: -116.572 Base-Backbone interact. energy: -0.571 local terms energy: -128.043779 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -30.224 Dist. restrs. and SS energy: 8.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -418.788740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.788740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.645721 (E_RNA) where: Base-Base interactions energy: -329.344 where: short stacking energy: -119.786 Base-Backbone interact. energy: -0.426 local terms energy: -95.061715 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -34.574 Dist. restrs. and SS energy: 3.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.185 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -371.878065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.878065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.478166 (E_RNA) where: Base-Base interactions energy: -260.090 where: short stacking energy: -98.833 Base-Backbone interact. energy: -1.044 local terms energy: -122.343748 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 11.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -474.363939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.363939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.670801 (E_RNA) where: Base-Base interactions energy: -349.273 where: short stacking energy: -131.479 Base-Backbone interact. energy: 2.008 local terms energy: -134.405539 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -32.624 Dist. restrs. and SS energy: 7.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -507.234055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.234055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.811974 (E_RNA) where: Base-Base interactions energy: -372.974 where: short stacking energy: -135.854 Base-Backbone interact. energy: -0.239 local terms energy: -136.599289 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -462.911743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.911743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.370730 (E_RNA) where: Base-Base interactions energy: -346.854 where: short stacking energy: -127.688 Base-Backbone interact. energy: -0.559 local terms energy: -121.957233 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -32.289 Dist. restrs. and SS energy: 6.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -429.826495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.826495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.495969 (E_RNA) where: Base-Base interactions energy: -322.342 where: short stacking energy: -126.451 Base-Backbone interact. energy: -0.031 local terms energy: -126.123701 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -34.158 Dist. restrs. and SS energy: 18.669 (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: 12 Temperature: 1.200000 Total energy: -493.786371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.786371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.765677 (E_RNA) where: Base-Base interactions energy: -371.438 where: short stacking energy: -134.464 Base-Backbone interact. energy: 0.908 local terms energy: -125.235447 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -411.982398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.982398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.412839 (E_RNA) where: Base-Base interactions energy: -294.936 where: short stacking energy: -117.680 Base-Backbone interact. energy: -1.238 local terms energy: -134.238765 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 18.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -463.581382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.581382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.083150 (E_RNA) where: Base-Base interactions energy: -345.703 where: short stacking energy: -126.321 Base-Backbone interact. energy: -0.805 local terms energy: -124.575389 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 7.502 (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: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -385.077149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.077149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.655706 (E_RNA) where: Base-Base interactions energy: -275.528 where: short stacking energy: -104.630 Base-Backbone interact. energy: 0.285 local terms energy: -114.412352 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -28.911 Dist. restrs. and SS energy: 4.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -468.618974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.618974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.973162 (E_RNA) where: Base-Base interactions energy: -343.226 where: short stacking energy: -136.656 Base-Backbone interact. energy: -0.456 local terms energy: -131.291970 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -30.553 Dist. restrs. and SS energy: 6.354 (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: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -513.656328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.656328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.870311 (E_RNA) where: Base-Base interactions energy: -377.141 where: short stacking energy: -139.882 Base-Backbone interact. energy: 0.070 local terms energy: -141.993207 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -41.130 Dist. restrs. and SS energy: 5.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -474.098053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.098053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.935472 (E_RNA) where: Base-Base interactions energy: -345.376 where: short stacking energy: -127.063 Base-Backbone interact. energy: -0.854 local terms energy: -145.704684 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -37.635 Dist. restrs. and SS energy: 17.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -512.117994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.117994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.939927 (E_RNA) where: Base-Base interactions energy: -378.171 where: short stacking energy: -147.288 Base-Backbone interact. energy: -0.203 local terms energy: -135.566008 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -423.990056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.990056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.421335 (E_RNA) where: Base-Base interactions energy: -318.941 where: short stacking energy: -128.862 Base-Backbone interact. energy: -0.804 local terms energy: -120.675832 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 16.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -492.922744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.922744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.547441 (E_RNA) where: Base-Base interactions energy: -369.757 where: short stacking energy: -136.575 Base-Backbone interact. energy: -0.639 local terms energy: -129.150735 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -41.999 Dist. restrs. and SS energy: 6.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -398.880031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.880031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.973042 (E_RNA) where: Base-Base interactions energy: -306.249 where: short stacking energy: -115.778 Base-Backbone interact. energy: -0.681 local terms energy: -111.042360 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -30.625 Dist. restrs. and SS energy: 19.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -383.081471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.081471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.116393 (E_RNA) where: Base-Base interactions energy: -280.324 where: short stacking energy: -105.280 Base-Backbone interact. energy: -0.581 local terms energy: -109.211678 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -32.226 Dist. restrs. and SS energy: 7.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -541.811888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.811888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.893573 (E_RNA) where: Base-Base interactions energy: -402.516 where: short stacking energy: -154.927 Base-Backbone interact. energy: -0.180 local terms energy: -140.197556 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -517.500083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.500083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.784217 (E_RNA) where: Base-Base interactions energy: -382.088 where: short stacking energy: -146.178 Base-Backbone interact. energy: -1.100 local terms energy: -138.596145 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -41.923 Dist. restrs. and SS energy: 4.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -470.576549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.576549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.676477 (E_RNA) where: Base-Base interactions energy: -359.162 where: short stacking energy: -130.047 Base-Backbone interact. energy: 1.044 local terms energy: -119.558969 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -27.863 Dist. restrs. and SS energy: 7.100 (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: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -509.279797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.279797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.989146 (E_RNA) where: Base-Base interactions energy: -370.451 where: short stacking energy: -140.872 Base-Backbone interact. energy: -0.094 local terms energy: -140.444472 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -456.733382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.733382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.117144 (E_RNA) where: Base-Base interactions energy: -339.105 where: short stacking energy: -126.932 Base-Backbone interact. energy: 3.582 local terms energy: -133.593968 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 12.384 (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: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -494.408663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.408663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.504630 (E_RNA) where: Base-Base interactions energy: -371.586 where: short stacking energy: -137.381 Base-Backbone interact. energy: 0.260 local terms energy: -127.179546 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 4.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -421.927383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.927383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.459368 (E_RNA) where: Base-Base interactions energy: -313.336 where: short stacking energy: -119.594 Base-Backbone interact. energy: -0.807 local terms energy: -124.316617 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -26.371 Dist. restrs. and SS energy: 16.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -391.387278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.387278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.258388 (E_RNA) where: Base-Base interactions energy: -288.503 where: short stacking energy: -110.676 Base-Backbone interact. energy: -0.805 local terms energy: -109.950422 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -33.806 Dist. restrs. and SS energy: 7.871 (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: 14 Temperature: 1.350000 Total energy: -416.966012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.966012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.949886 (E_RNA) where: Base-Base interactions energy: -315.888 where: short stacking energy: -121.609 Base-Backbone interact. energy: 2.923 local terms energy: -119.984456 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -30.883 Dist. restrs. and SS energy: 15.984 (S_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: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -530.720696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.720696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.302676 (E_RNA) where: Base-Base interactions energy: -390.207 where: short stacking energy: -146.013 Base-Backbone interact. energy: 2.230 local terms energy: -144.326097 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 1.582 (S_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: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -529.574260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.574260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.987213 (E_RNA) where: Base-Base interactions energy: -393.735 where: short stacking energy: -148.035 Base-Backbone interact. energy: 1.050 local terms energy: -138.738332 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -459.739593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.739593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.283292 (E_RNA) where: Base-Base interactions energy: -338.261 where: short stacking energy: -126.466 Base-Backbone interact. energy: 1.938 local terms energy: -133.960230 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -31.727 Dist. restrs. and SS energy: 10.544 (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: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -500.793978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.793978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.584446 (E_RNA) where: Base-Base interactions energy: -367.895 where: short stacking energy: -141.360 Base-Backbone interact. energy: -0.937 local terms energy: -135.752693 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 3.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -491.238081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.238081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.098459 (E_RNA) where: Base-Base interactions energy: -364.605 where: short stacking energy: -133.654 Base-Backbone interact. energy: -1.636 local terms energy: -129.857123 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -447.527944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.527944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.216255 (E_RNA) where: Base-Base interactions energy: -339.481 where: short stacking energy: -131.579 Base-Backbone interact. energy: 1.014 local terms energy: -126.749150 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 17.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -414.780426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.780426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.199031 (E_RNA) where: Base-Base interactions energy: -300.425 where: short stacking energy: -107.956 Base-Backbone interact. energy: 2.098 local terms energy: -124.872709 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -29.778 Dist. restrs. and SS energy: 8.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -456.350071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.350071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.491857 (E_RNA) where: Base-Base interactions energy: -342.765 where: short stacking energy: -125.135 Base-Backbone interact. energy: -0.160 local terms energy: -127.808803 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 14.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -547.947751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.947751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.931178 (E_RNA) where: Base-Base interactions energy: -397.101 where: short stacking energy: -149.285 Base-Backbone interact. energy: -0.674 local terms energy: -152.156845 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -527.408957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.408957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.103132 (E_RNA) where: Base-Base interactions energy: -385.953 where: short stacking energy: -146.048 Base-Backbone interact. energy: -0.089 local terms energy: -145.060773 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -41.777 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -542.267849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.267849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.324416 (E_RNA) where: Base-Base interactions energy: -403.691 where: short stacking energy: -152.808 Base-Backbone interact. energy: 0.165 local terms energy: -139.797555 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -39.454 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: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -520.888404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.888404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.839841 (E_RNA) where: Base-Base interactions energy: -387.995 where: short stacking energy: -149.786 Base-Backbone interact. energy: 0.956 local terms energy: -138.801026 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: 4.951 (S_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: 16 Temperature: 1.100000 Total energy: -508.311442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.311442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.941516 (E_RNA) where: Base-Base interactions energy: -373.519 where: short stacking energy: -138.546 Base-Backbone interact. energy: 2.385 local terms energy: -138.807335 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 1.630 (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: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -452.486331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.486331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.128761 (E_RNA) where: Base-Base interactions energy: -337.377 where: short stacking energy: -134.720 Base-Backbone interact. energy: 1.002 local terms energy: -122.753942 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -30.753 Dist. restrs. and SS energy: 6.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -460.616803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.616803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.167538 (E_RNA) where: Base-Base interactions energy: -336.674 where: short stacking energy: -128.055 Base-Backbone interact. energy: -0.427 local terms energy: -132.066505 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 8.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -413.413357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.413357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.443881 (E_RNA) where: Base-Base interactions energy: -313.818 where: short stacking energy: -124.030 Base-Backbone interact. energy: -1.480 local terms energy: -113.146180 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -32.487 Dist. restrs. and SS energy: 15.031 (S_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: 16 Temperature: 1.300000 Total energy: -483.336864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.336864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.104004 (E_RNA) where: Base-Base interactions energy: -363.233 where: short stacking energy: -139.764 Base-Backbone interact. energy: -0.024 local terms energy: -133.846372 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -41.825 Dist. restrs. and SS energy: 13.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -400.762089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.762089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.265544 (E_RNA) where: Base-Base interactions energy: -286.367 where: short stacking energy: -106.397 Base-Backbone interact. energy: 0.499 local terms energy: -121.397246 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -30.868 Dist. restrs. and SS energy: 6.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -550.496633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.496633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.368584 (E_RNA) where: Base-Base interactions energy: -400.382 where: short stacking energy: -153.168 Base-Backbone interact. energy: -0.037 local terms energy: -150.949880 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -539.886465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.886465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.737230 (E_RNA) where: Base-Base interactions energy: -395.973 where: short stacking energy: -146.492 Base-Backbone interact. energy: 2.088 local terms energy: -147.851450 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -40.143 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -515.901934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.901934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.865946 (E_RNA) where: Base-Base interactions energy: -382.710 where: short stacking energy: -145.472 Base-Backbone interact. energy: -1.696 local terms energy: -136.459963 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 4.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -512.972273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.972273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.571865 (E_RNA) where: Base-Base interactions energy: -383.783 where: short stacking energy: -143.597 Base-Backbone interact. energy: 0.311 local terms energy: -134.099799 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -527.790477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.790477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.427866 (E_RNA) where: Base-Base interactions energy: -397.674 where: short stacking energy: -153.840 Base-Backbone interact. energy: -0.392 local terms energy: -131.361737 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -12.284 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 1.637 (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: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -459.498313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.498313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.357641 (E_RNA) where: Base-Base interactions energy: -343.807 where: short stacking energy: -125.338 Base-Backbone interact. energy: -0.535 local terms energy: -124.015176 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 8.859 (S_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: 17 Temperature: 1.200000 Total energy: -448.033213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.033213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.284074 (E_RNA) where: Base-Base interactions energy: -324.767 where: short stacking energy: -133.354 Base-Backbone interact. energy: -0.376 local terms energy: -132.140486 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -33.536 Dist. restrs. and SS energy: 9.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -491.580872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.580872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.284714 (E_RNA) where: Base-Base interactions energy: -358.405 where: short stacking energy: -149.623 Base-Backbone interact. energy: -0.005 local terms energy: -148.874482 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 15.704 (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: 17 Temperature: 1.300000 Total energy: -417.583345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.583345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.598166 (E_RNA) where: Base-Base interactions energy: -326.503 where: short stacking energy: -127.151 Base-Backbone interact. energy: 1.727 local terms energy: -105.821547 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -31.602 Dist. restrs. and SS energy: 13.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -392.722763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.722763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.093461 (E_RNA) where: Base-Base interactions energy: -297.717 where: short stacking energy: -112.771 Base-Backbone interact. energy: -0.117 local terms energy: -101.260044 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -30.699 Dist. restrs. and SS energy: 6.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -551.301658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.301658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.048649 (E_RNA) where: Base-Base interactions energy: -398.195 where: short stacking energy: -150.679 Base-Backbone interact. energy: -0.007 local terms energy: -154.847278 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -531.926899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.926899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.983919 (E_RNA) where: Base-Base interactions energy: -400.584 where: short stacking energy: -154.587 Base-Backbone interact. energy: 2.894 local terms energy: -135.293454 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -517.807824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.807824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.872235 (E_RNA) where: Base-Base interactions energy: -380.123 where: short stacking energy: -149.601 Base-Backbone interact. energy: -1.540 local terms energy: -141.209180 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -36.752 Dist. restrs. and SS energy: 5.064 (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: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -512.553420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.553420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.244214 (E_RNA) where: Base-Base interactions energy: -364.090 where: short stacking energy: -130.680 Base-Backbone interact. energy: -2.272 local terms energy: -148.882183 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -540.336235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.336235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.456082 (E_RNA) where: Base-Base interactions energy: -399.492 where: short stacking energy: -148.612 Base-Backbone interact. energy: -0.426 local terms energy: -141.538051 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -40.064 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: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -482.257840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.257840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.608229 (E_RNA) where: Base-Base interactions energy: -351.439 where: short stacking energy: -136.762 Base-Backbone interact. energy: -1.686 local terms energy: -134.482571 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 5.350 (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: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -491.514846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.514846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.223320 (E_RNA) where: Base-Base interactions energy: -364.229 where: short stacking energy: -142.109 Base-Backbone interact. energy: -0.007 local terms energy: -139.988159 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -42.144 Dist. restrs. and SS energy: 12.708 (S_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: 18 Temperature: 1.250000 Total energy: -439.395283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.395283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.295745 (E_RNA) where: Base-Base interactions energy: -316.677 where: short stacking energy: -111.760 Base-Backbone interact. energy: -0.072 local terms energy: -127.547049 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -35.186 Dist. restrs. and SS energy: 4.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -423.823390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.823390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.904139 (E_RNA) where: Base-Base interactions energy: -322.413 where: short stacking energy: -124.260 Base-Backbone interact. energy: -0.655 local terms energy: -117.835909 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -34.127 Dist. restrs. and SS energy: 17.081 (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: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -394.590352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.590352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.730100 (E_RNA) where: Base-Base interactions energy: -288.748 where: short stacking energy: -103.645 Base-Backbone interact. energy: -0.293 local terms energy: -109.689479 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -25.864 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -551.503729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.503729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.724018 (E_RNA) where: Base-Base interactions energy: -401.584 where: short stacking energy: -148.309 Base-Backbone interact. energy: -0.195 local terms energy: -149.945416 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -534.061488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.061488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.595578 (E_RNA) where: Base-Base interactions energy: -384.470 where: short stacking energy: -145.261 Base-Backbone interact. energy: -0.624 local terms energy: -152.596381 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 3.534 (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: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -527.106138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.106138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.442229 (E_RNA) where: Base-Base interactions energy: -374.258 where: short stacking energy: -142.077 Base-Backbone interact. energy: 1.021 local terms energy: -158.205223 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -548.622889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.622889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.339409 (E_RNA) where: Base-Base interactions energy: -400.965 where: short stacking energy: -152.878 Base-Backbone interact. energy: -0.384 local terms energy: -149.991071 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -41.910 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: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -505.247705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.247705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.422422 (E_RNA) where: Base-Base interactions energy: -366.610 where: short stacking energy: -135.316 Base-Backbone interact. energy: -0.597 local terms energy: -142.215713 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -41.268 Dist. restrs. and SS energy: 4.175 (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: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -508.873944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.873944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.366105 (E_RNA) where: Base-Base interactions energy: -369.212 where: short stacking energy: -146.317 Base-Backbone interact. energy: -0.795 local terms energy: -151.368456 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -42.258 Dist. restrs. and SS energy: 12.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -470.708133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.708133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.037970 (E_RNA) where: Base-Base interactions energy: -345.666 where: short stacking energy: -130.893 Base-Backbone interact. energy: -0.760 local terms energy: -129.612237 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 5.330 (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: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -441.404628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.404628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.913203 (E_RNA) where: Base-Base interactions energy: -327.102 where: short stacking energy: -129.119 Base-Backbone interact. energy: 0.272 local terms energy: -124.082724 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -38.183 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: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -441.565498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.565498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.505508 (E_RNA) where: Base-Base interactions energy: -326.845 where: short stacking energy: -121.363 Base-Backbone interact. energy: -0.750 local terms energy: -132.910394 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -35.443 Dist. restrs. and SS energy: 18.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -398.783718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.783718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.573643 (E_RNA) where: Base-Base interactions energy: -296.621 where: short stacking energy: -106.203 Base-Backbone interact. energy: 1.078 local terms energy: -109.030342 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -26.565 Dist. restrs. and SS energy: 5.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -551.225837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.225837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.543451 (E_RNA) where: Base-Base interactions energy: -402.988 where: short stacking energy: -145.587 Base-Backbone interact. energy: -0.246 local terms energy: -148.308763 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -38.749 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: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -527.885384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.885384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.977154 (E_RNA) where: Base-Base interactions energy: -388.559 where: short stacking energy: -149.176 Base-Backbone interact. energy: 4.744 local terms energy: -149.029014 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 4.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -546.143305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.143305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.726738 (E_RNA) where: Base-Base interactions energy: -400.878 where: short stacking energy: -154.128 Base-Backbone interact. energy: -0.300 local terms energy: -146.548959 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: 1.583 (S_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: -523.589090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.589090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.815241 (E_RNA) where: Base-Base interactions energy: -389.726 where: short stacking energy: -148.122 Base-Backbone interact. energy: -0.038 local terms energy: -135.051244 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -511.526371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.526371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.055564 (E_RNA) where: Base-Base interactions energy: -387.343 where: short stacking energy: -150.954 Base-Backbone interact. energy: -0.085 local terms energy: -133.659755 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 9.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -505.020122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.020122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.886150 (E_RNA) where: Base-Base interactions energy: -361.273 where: short stacking energy: -134.232 Base-Backbone interact. energy: 0.133 local terms energy: -147.745979 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 3.866 (S_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: 20 Temperature: 1.200000 Total energy: -453.258239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.258239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.701739 (E_RNA) where: Base-Base interactions energy: -336.873 where: short stacking energy: -137.247 Base-Backbone interact. energy: -0.615 local terms energy: -124.947268 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -34.747 Dist. restrs. and SS energy: 7.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.734 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -470.080160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.080160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.670665 (E_RNA) where: Base-Base interactions energy: -336.017 where: short stacking energy: -127.179 Base-Backbone interact. energy: -1.177 local terms energy: -142.476038 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: 9.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -411.436014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.436014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.278823 (E_RNA) where: Base-Base interactions energy: -318.555 where: short stacking energy: -128.780 Base-Backbone interact. energy: -0.740 local terms energy: -118.983576 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -31.651 Dist. restrs. and SS energy: 26.843 (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: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -422.831601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.831601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.418082 (E_RNA) where: Base-Base interactions energy: -310.681 where: short stacking energy: -118.299 Base-Backbone interact. energy: 0.183 local terms energy: -116.920683 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -29.893 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -554.581670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.581670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.800606 (E_RNA) where: Base-Base interactions energy: -404.084 where: short stacking energy: -147.723 Base-Backbone interact. energy: -0.028 local terms energy: -150.689195 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -558.485160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.485160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.994707 (E_RNA) where: Base-Base interactions energy: -413.478 where: short stacking energy: -155.933 Base-Backbone interact. energy: 0.767 local terms energy: -146.284136 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -45.150 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -526.213981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.213981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.488038 (E_RNA) where: Base-Base interactions energy: -381.988 where: short stacking energy: -139.836 Base-Backbone interact. energy: -2.456 local terms energy: -145.043975 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -526.252313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.252313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.035019 (E_RNA) where: Base-Base interactions energy: -396.513 where: short stacking energy: -162.815 Base-Backbone interact. energy: -0.367 local terms energy: -142.155601 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -43.494 Dist. restrs. and SS energy: 12.783 (S_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: -520.870045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.870045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.948522 (E_RNA) where: Base-Base interactions energy: -381.447 where: short stacking energy: -140.326 Base-Backbone interact. energy: 1.416 local terms energy: -142.917927 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -519.111807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.111807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.919509 (E_RNA) where: Base-Base interactions energy: -383.939 where: short stacking energy: -143.735 Base-Backbone interact. energy: -0.297 local terms energy: -138.196816 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -457.002648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.002648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.479248 (E_RNA) where: Base-Base interactions energy: -345.093 where: short stacking energy: -130.727 Base-Backbone interact. energy: 1.584 local terms energy: -123.064742 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 9.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -473.930000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.930000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.882960 (E_RNA) where: Base-Base interactions energy: -356.975 where: short stacking energy: -134.631 Base-Backbone interact. energy: -0.280 local terms energy: -122.627715 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 5.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -420.185134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.185134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.873969 (E_RNA) where: Base-Base interactions energy: -323.611 where: short stacking energy: -124.619 Base-Backbone interact. energy: -0.041 local terms energy: -115.221882 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -33.829 Dist. restrs. and SS energy: 18.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -393.045044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.045044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.713556 (E_RNA) where: Base-Base interactions energy: -289.716 where: short stacking energy: -106.204 Base-Backbone interact. energy: -1.027 local terms energy: -108.970112 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -30.068 Dist. restrs. and SS energy: 6.669 (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: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -546.999314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.999314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.079059 (E_RNA) where: Base-Base interactions energy: -395.974 where: short stacking energy: -149.798 Base-Backbone interact. energy: -0.679 local terms energy: -152.426269 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -42.031 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -556.035241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.035241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.427638 (E_RNA) where: Base-Base interactions energy: -403.858 where: short stacking energy: -148.408 Base-Backbone interact. energy: -0.146 local terms energy: -152.423379 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -42.031 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: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -536.686841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.686841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.209544 (E_RNA) where: Base-Base interactions energy: -397.069 where: short stacking energy: -148.687 Base-Backbone interact. energy: -1.924 local terms energy: -139.216328 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -40.313 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -526.780415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.780415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.687034 (E_RNA) where: Base-Base interactions energy: -394.782 where: short stacking energy: -157.416 Base-Backbone interact. energy: -0.039 local terms energy: -144.905099 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -45.706 Dist. restrs. and SS energy: 12.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -510.691518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.691518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.869211 (E_RNA) where: Base-Base interactions energy: -387.325 where: short stacking energy: -149.163 Base-Backbone interact. energy: -0.111 local terms energy: -129.624574 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: 5.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -504.301165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.301165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.660290 (E_RNA) where: Base-Base interactions energy: -370.417 where: short stacking energy: -134.653 Base-Backbone interact. energy: -0.913 local terms energy: -134.330605 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -473.687251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.687251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.911688 (E_RNA) where: Base-Base interactions energy: -350.873 where: short stacking energy: -132.382 Base-Backbone interact. energy: -2.224 local terms energy: -125.814792 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -36.058 Dist. restrs. and SS energy: 5.224 (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: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -462.582766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.582766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.167776 (E_RNA) where: Base-Base interactions energy: -331.493 where: short stacking energy: -134.708 Base-Backbone interact. energy: -0.356 local terms energy: -141.318000 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: 10.585 (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: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -402.538497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.538497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.736903 (E_RNA) where: Base-Base interactions energy: -297.230 where: short stacking energy: -111.634 Base-Backbone interact. energy: 0.982 local terms energy: -113.488470 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -31.142 Dist. restrs. and SS energy: 7.198 (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: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -399.646709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.646709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.983874 (E_RNA) where: Base-Base interactions energy: -297.584 where: short stacking energy: -118.271 Base-Backbone interact. energy: -0.357 local terms energy: -124.042593 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -33.949 Dist. restrs. and SS energy: 22.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -546.655552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.655552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.319447 (E_RNA) where: Base-Base interactions energy: -396.016 where: short stacking energy: -152.336 Base-Backbone interact. energy: 1.249 local terms energy: -153.553003 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -42.552 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -557.629458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.629458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.886412 (E_RNA) where: Base-Base interactions energy: -410.641 where: short stacking energy: -150.208 Base-Backbone interact. energy: 0.589 local terms energy: -147.834281 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -41.816 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -531.955374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.955374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.272325 (E_RNA) where: Base-Base interactions energy: -390.088 where: short stacking energy: -147.540 Base-Backbone interact. energy: -1.386 local terms energy: -145.798212 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 5.317 (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: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -528.396841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.396841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.283096 (E_RNA) where: Base-Base interactions energy: -387.288 where: short stacking energy: -147.460 Base-Backbone interact. energy: -0.402 local terms energy: -143.593410 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -534.877821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.877821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.848030 (E_RNA) where: Base-Base interactions energy: -406.131 where: short stacking energy: -162.441 Base-Backbone interact. energy: -0.129 local terms energy: -144.588045 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -44.723 Dist. restrs. and SS energy: 15.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -508.272511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.272511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.392904 (E_RNA) where: Base-Base interactions energy: -361.345 where: short stacking energy: -132.476 Base-Backbone interact. energy: -0.269 local terms energy: -148.779147 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 2.120 (S_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: 23 Temperature: 1.200000 Total energy: -473.156336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.156336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.510772 (E_RNA) where: Base-Base interactions energy: -343.019 where: short stacking energy: -128.450 Base-Backbone interact. energy: -0.582 local terms energy: -134.909720 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: 5.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -461.133922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.133922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.057074 (E_RNA) where: Base-Base interactions energy: -332.471 where: short stacking energy: -126.526 Base-Backbone interact. energy: -0.477 local terms energy: -134.109265 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: 5.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -410.775015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.775015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.887798 (E_RNA) where: Base-Base interactions energy: -296.394 where: short stacking energy: -107.791 Base-Backbone interact. energy: -0.367 local terms energy: -122.127007 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -28.554 Dist. restrs. and SS energy: 8.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -428.817161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.817161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.161755 (E_RNA) where: Base-Base interactions energy: -307.413 where: short stacking energy: -120.757 Base-Backbone interact. energy: -0.756 local terms energy: -139.992340 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 19.345 (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: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -556.862370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.862370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.142172 (E_RNA) where: Base-Base interactions energy: -408.777 where: short stacking energy: -150.090 Base-Backbone interact. energy: 1.864 local terms energy: -150.229836 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -42.305 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -549.905656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.905656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.200415 (E_RNA) where: Base-Base interactions energy: -394.986 where: short stacking energy: -151.081 Base-Backbone interact. energy: -0.726 local terms energy: -157.602121 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -40.263 Dist. restrs. and SS energy: 3.295 (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: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -538.574466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.574466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.669262 (E_RNA) where: Base-Base interactions energy: -392.351 where: short stacking energy: -145.344 Base-Backbone interact. energy: -0.841 local terms energy: -148.477275 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -41.383 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -520.383264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.383264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.462172 (E_RNA) where: Base-Base interactions energy: -383.444 where: short stacking energy: -144.707 Base-Backbone interact. energy: -0.395 local terms energy: -139.622471 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -42.490 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -527.033427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.033427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.106538 (E_RNA) where: Base-Base interactions energy: -394.243 where: short stacking energy: -151.885 Base-Backbone interact. energy: -0.001 local terms energy: -147.564805 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: 13.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -497.206160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.206160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.441936 (E_RNA) where: Base-Base interactions energy: -364.525 where: short stacking energy: -136.538 Base-Backbone interact. energy: -0.437 local terms energy: -133.479873 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -463.326916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.326916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.821669 (E_RNA) where: Base-Base interactions energy: -343.931 where: short stacking energy: -127.978 Base-Backbone interact. energy: -0.902 local terms energy: -123.988691 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -31.450 Dist. restrs. and SS energy: 5.495 (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: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -438.635840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.635840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.767904 (E_RNA) where: Base-Base interactions energy: -334.914 where: short stacking energy: -134.113 Base-Backbone interact. energy: -0.875 local terms energy: -110.845616 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 7.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -415.979379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.979379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.707297 (E_RNA) where: Base-Base interactions energy: -304.006 where: short stacking energy: -119.434 Base-Backbone interact. energy: 2.292 local terms energy: -136.993227 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -34.741 Dist. restrs. and SS energy: 22.728 (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: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -406.334590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.334590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.812768 (E_RNA) where: Base-Base interactions energy: -295.291 where: short stacking energy: -112.580 Base-Backbone interact. energy: 0.771 local terms energy: -121.291947 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -31.888 Dist. restrs. and SS energy: 9.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -556.673476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.673476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.189422 (E_RNA) where: Base-Base interactions energy: -416.215 where: short stacking energy: -154.332 Base-Backbone interact. energy: 0.149 local terms energy: -141.123041 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -545.531029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.531029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.880955 (E_RNA) where: Base-Base interactions energy: -409.642 where: short stacking energy: -151.167 Base-Backbone interact. energy: -2.276 local terms energy: -134.963287 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -534.749588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.749588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.450562 (E_RNA) where: Base-Base interactions energy: -394.959 where: short stacking energy: -149.503 Base-Backbone interact. energy: -0.171 local terms energy: -141.320568 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -523.714582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.714582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.902252 (E_RNA) where: Base-Base interactions energy: -394.900 where: short stacking energy: -154.317 Base-Backbone interact. energy: -0.200 local terms energy: -141.802243 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -42.943 Dist. restrs. and SS energy: 13.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -529.887000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.887000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.763520 (E_RNA) where: Base-Base interactions energy: -396.651 where: short stacking energy: -149.027 Base-Backbone interact. energy: -0.369 local terms energy: -137.742976 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -43.350 Dist. restrs. and SS energy: 4.877 (S_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: -509.547037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.547037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.299510 (E_RNA) where: Base-Base interactions energy: -376.961 where: short stacking energy: -142.034 Base-Backbone interact. energy: 0.771 local terms energy: -134.109566 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -458.056290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.056290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.288718 (E_RNA) where: Base-Base interactions energy: -330.069 where: short stacking energy: -128.147 Base-Backbone interact. energy: -0.503 local terms energy: -134.716761 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -32.598 Dist. restrs. and SS energy: 7.232 (S_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: -425.939913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.939913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.027586 (E_RNA) where: Base-Base interactions energy: -327.474 where: short stacking energy: -126.546 Base-Backbone interact. energy: 0.576 local terms energy: -125.975655 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 26.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -462.903633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.903633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.010374 (E_RNA) where: Base-Base interactions energy: -343.452 where: short stacking energy: -117.833 Base-Backbone interact. energy: -0.111 local terms energy: -125.447276 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -29.230 Dist. restrs. and SS energy: 6.107 (S_DIST_RNA) chem. 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: -387.268168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.268168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.860174 (E_RNA) where: Base-Base interactions energy: -300.207 where: short stacking energy: -109.937 Base-Backbone interact. energy: 0.844 local terms energy: -96.497209 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -26.866 Dist. restrs. and SS energy: 8.592 (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: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -558.722638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.722638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.346741 (E_RNA) where: Base-Base interactions energy: -403.342 where: short stacking energy: -149.723 Base-Backbone interact. energy: 1.338 local terms energy: -157.342793 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -41.614 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: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -556.289401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.289401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.704653 (E_RNA) where: Base-Base interactions energy: -408.545 where: short stacking energy: -154.095 Base-Backbone interact. energy: -1.017 local terms energy: -148.142121 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: 1.415 (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: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -539.138388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.138388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.176056 (E_RNA) where: Base-Base interactions energy: -393.879 where: short stacking energy: -146.324 Base-Backbone interact. energy: -0.787 local terms energy: -145.510339 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -41.801 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: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -530.092596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.092596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.765757 (E_RNA) where: Base-Base interactions energy: -404.818 where: short stacking energy: -162.631 Base-Backbone interact. energy: -0.035 local terms energy: -138.912299 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: 13.673 (S_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: -526.979625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.979625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.513433 (E_RNA) where: Base-Base interactions energy: -385.507 where: short stacking energy: -145.813 Base-Backbone interact. energy: -0.419 local terms energy: -142.586671 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -36.589 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: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -520.936538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.936538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.714142 (E_RNA) where: Base-Base interactions energy: -389.499 where: short stacking energy: -145.453 Base-Backbone interact. energy: -0.675 local terms energy: -133.540968 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -41.128 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: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -461.959438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.959438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.389371 (E_RNA) where: Base-Base interactions energy: -332.937 where: short stacking energy: -122.456 Base-Backbone interact. energy: -0.299 local terms energy: -136.153352 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -34.144 Dist. restrs. and SS energy: 7.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -426.952464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.952464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.640749 (E_RNA) where: Base-Base interactions energy: -339.329 where: short stacking energy: -128.185 Base-Backbone interact. energy: -0.921 local terms energy: -111.390475 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -30.207 Dist. restrs. and SS energy: 24.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -409.102852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.102852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.432074 (E_RNA) where: Base-Base interactions energy: -297.112 where: short stacking energy: -121.807 Base-Backbone interact. energy: 4.748 local terms energy: -122.068214 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -32.869 Dist. restrs. and SS energy: 5.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -429.162880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.162880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.466847 (E_RNA) where: Base-Base interactions energy: -311.095 where: short stacking energy: -116.820 Base-Backbone interact. energy: 0.014 local terms energy: -124.385554 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -34.119 Dist. restrs. and SS energy: 6.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -563.621153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.621153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.834553 (E_RNA) where: Base-Base interactions energy: -416.010 where: short stacking energy: -155.286 Base-Backbone interact. energy: 0.119 local terms energy: -147.943396 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -40.022 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: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -544.425451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.425451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.554547 (E_RNA) where: Base-Base interactions energy: -399.159 where: short stacking energy: -148.569 Base-Backbone interact. energy: -0.113 local terms energy: -146.282529 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -535.282513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.282513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.549338 (E_RNA) where: Base-Base interactions energy: -403.382 where: short stacking energy: -153.684 Base-Backbone interact. energy: -0.491 local terms energy: -134.676320 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 3.267 (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: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -524.564352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.564352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.540232 (E_RNA) where: Base-Base interactions energy: -378.145 where: short stacking energy: -137.018 Base-Backbone interact. energy: 1.266 local terms energy: -148.661504 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -526.353329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.353329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.301688 (E_RNA) where: Base-Base interactions energy: -402.883 where: short stacking energy: -162.279 Base-Backbone interact. energy: -0.001 local terms energy: -137.418479 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: 13.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -513.504489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.504489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.425602 (E_RNA) where: Base-Base interactions energy: -378.816 where: short stacking energy: -137.616 Base-Backbone interact. energy: 0.020 local terms energy: -138.629881 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 3.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -467.173627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.173627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.408171 (E_RNA) where: Base-Base interactions energy: -337.267 where: short stacking energy: -119.548 Base-Backbone interact. energy: -0.806 local terms energy: -134.335364 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 5.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -426.561142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.561142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.923391 (E_RNA) where: Base-Base interactions energy: -310.166 where: short stacking energy: -102.394 Base-Backbone interact. energy: -0.375 local terms energy: -119.382332 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -25.322 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -425.591993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.591993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.924445 (E_RNA) where: Base-Base interactions energy: -322.672 where: short stacking energy: -121.082 Base-Backbone interact. energy: -0.861 local terms energy: -124.392005 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -34.642 Dist. restrs. and SS energy: 22.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -467.610821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.610821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.899283 (E_RNA) where: Base-Base interactions energy: -346.373 where: short stacking energy: -132.087 Base-Backbone interact. energy: -0.399 local terms energy: -125.127261 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 4.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -561.868961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.868961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.215892 (E_RNA) where: Base-Base interactions energy: -416.827 where: short stacking energy: -151.806 Base-Backbone interact. energy: -0.171 local terms energy: -145.217564 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -37.596 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: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -545.977743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.977743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.694042 (E_RNA) where: Base-Base interactions energy: -407.781 where: short stacking energy: -152.002 Base-Backbone interact. energy: -0.982 local terms energy: -138.931844 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: 1.716 (S_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: 28 Temperature: 1.000000 Total energy: -553.144196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.144196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.794240 (E_RNA) where: Base-Base interactions energy: -407.950 where: short stacking energy: -149.408 Base-Backbone interact. energy: 1.023 local terms energy: -146.866877 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -36.559 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: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -526.813385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.813385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.933185 (E_RNA) where: Base-Base interactions energy: -391.692 where: short stacking energy: -146.956 Base-Backbone interact. energy: -0.511 local terms energy: -139.730743 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -514.405857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.405857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.640603 (E_RNA) where: Base-Base interactions energy: -377.234 where: short stacking energy: -138.400 Base-Backbone interact. energy: -0.987 local terms energy: -140.766123 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -40.394 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -522.928090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.928090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.954202 (E_RNA) where: Base-Base interactions energy: -391.909 where: short stacking energy: -150.422 Base-Backbone interact. energy: -0.002 local terms energy: -146.582081 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: 15.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -423.772407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.772407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.221039 (E_RNA) where: Base-Base interactions energy: -308.123 where: short stacking energy: -114.987 Base-Backbone interact. energy: 2.148 local terms energy: -125.246235 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -28.481 Dist. restrs. and SS energy: 7.449 (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: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -458.357666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.357666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.358549 (E_RNA) where: Base-Base interactions energy: -334.302 where: short stacking energy: -131.727 Base-Backbone interact. energy: 0.772 local terms energy: -136.355306 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 11.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -481.345393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.345393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.969945 (E_RNA) where: Base-Base interactions energy: -358.014 where: short stacking energy: -133.898 Base-Backbone interact. energy: -0.234 local terms energy: -125.722186 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 2.625 (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: 28 Temperature: 1.350000 Total energy: -433.447003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.447003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.866289 (E_RNA) where: Base-Base interactions energy: -327.793 where: short stacking energy: -133.105 Base-Backbone interact. energy: -0.760 local terms energy: -124.312686 where: bonds (distance) C4'-P energy: -13.020 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 19.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -559.115428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.115428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.648041 (E_RNA) where: Base-Base interactions energy: -403.809 where: short stacking energy: -150.590 Base-Backbone interact. energy: 0.564 local terms energy: -156.403802 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -38.835 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: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -559.956914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.956914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.232229 (E_RNA) where: Base-Base interactions energy: -413.754 where: short stacking energy: -149.841 Base-Backbone interact. energy: -0.925 local terms energy: -145.553961 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -38.264 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: 29 Temperature: 1.000000 Total energy: -534.389813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.389813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.653127 (E_RNA) where: Base-Base interactions energy: -384.002 where: short stacking energy: -145.689 Base-Backbone interact. energy: -1.276 local terms energy: -153.375814 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 4.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -530.629716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.629716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.487963 (E_RNA) where: Base-Base interactions energy: -382.258 where: short stacking energy: -138.362 Base-Backbone interact. energy: 0.084 local terms energy: -151.313535 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -530.467846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.467846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.812308 (E_RNA) where: Base-Base interactions energy: -389.710 where: short stacking energy: -145.866 Base-Backbone interact. energy: -0.267 local terms energy: -145.392939 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: 4.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -513.503187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.503187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.302780 (E_RNA) where: Base-Base interactions energy: -387.503 where: short stacking energy: -154.264 Base-Backbone interact. energy: -0.004 local terms energy: -140.818087 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -42.200 Dist. restrs. and SS energy: 13.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -455.756425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.756425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.297021 (E_RNA) where: Base-Base interactions energy: -331.259 where: short stacking energy: -112.501 Base-Backbone interact. energy: 0.540 local terms energy: -126.577822 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -25.063 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -496.423734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.423734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.100899 (E_RNA) where: Base-Base interactions energy: -370.118 where: short stacking energy: -131.415 Base-Backbone interact. energy: 1.389 local terms energy: -129.371681 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -437.771776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.771776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.866877 (E_RNA) where: Base-Base interactions energy: -323.560 where: short stacking energy: -124.388 Base-Backbone interact. energy: 3.621 local terms energy: -131.009572 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 12.095 (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: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -426.425303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.425303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.977786 (E_RNA) where: Base-Base interactions energy: -330.782 where: short stacking energy: -125.474 Base-Backbone interact. energy: -1.040 local terms energy: -117.156421 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: 22.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -555.276946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.276946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.963590 (E_RNA) where: Base-Base interactions energy: -402.582 where: short stacking energy: -147.487 Base-Backbone interact. energy: -0.042 local terms energy: -153.338881 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -544.423513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.423513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.774807 (E_RNA) where: Base-Base interactions energy: -406.745 where: short stacking energy: -152.496 Base-Backbone interact. energy: -1.160 local terms energy: -136.868901 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -38.307 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: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -549.177314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.177314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.551353 (E_RNA) where: Base-Base interactions energy: -401.469 where: short stacking energy: -146.428 Base-Backbone interact. energy: -0.437 local terms energy: -147.645287 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -41.829 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -529.050507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.050507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.066435 (E_RNA) where: Base-Base interactions energy: -388.948 where: short stacking energy: -148.918 Base-Backbone interact. energy: -1.525 local terms energy: -140.593292 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -534.652607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.652607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.350358 (E_RNA) where: Base-Base interactions energy: -407.202 where: short stacking energy: -157.598 Base-Backbone interact. energy: -0.172 local terms energy: -144.810678 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: 16.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -512.011254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.011254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.119360 (E_RNA) where: Base-Base interactions energy: -382.769 where: short stacking energy: -144.435 Base-Backbone interact. energy: -0.777 local terms energy: -131.573340 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -40.837 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -512.537685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.537685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.800423 (E_RNA) where: Base-Base interactions energy: -374.446 where: short stacking energy: -142.413 Base-Backbone interact. energy: -0.782 local terms energy: -138.571854 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -36.543 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: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -419.250742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.250742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.018777 (E_RNA) where: Base-Base interactions energy: -304.739 where: short stacking energy: -116.647 Base-Backbone interact. energy: -0.788 local terms energy: -122.491984 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -27.534 Dist. restrs. and SS energy: 8.768 (S_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: 30 Temperature: 1.300000 Total energy: -448.606072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.606072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.135113 (E_RNA) where: Base-Base interactions energy: -329.854 where: short stacking energy: -131.444 Base-Backbone interact. energy: 1.454 local terms energy: -129.879569 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 9.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -423.326134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.326134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.258238 (E_RNA) where: Base-Base interactions energy: -322.693 where: short stacking energy: -126.351 Base-Backbone interact. energy: 0.847 local terms energy: -120.412864 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 18.932 (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: 31 Temperature: 0.900000 Total energy: -564.941110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.941110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.405478 (E_RNA) where: Base-Base interactions energy: -413.122 where: short stacking energy: -154.263 Base-Backbone interact. energy: 0.961 local terms energy: -153.245124 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -41.419 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: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -551.369717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.369717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.747097 (E_RNA) where: Base-Base interactions energy: -413.675 where: short stacking energy: -148.914 Base-Backbone interact. energy: -0.754 local terms energy: -137.318528 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -41.037 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: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -553.317720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.317720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.075401 (E_RNA) where: Base-Base interactions energy: -400.436 where: short stacking energy: -147.052 Base-Backbone interact. energy: 0.372 local terms energy: -154.011732 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -526.391344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.391344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.141722 (E_RNA) where: Base-Base interactions energy: -391.674 where: short stacking energy: -143.016 Base-Backbone interact. energy: -1.289 local terms energy: -138.178458 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 4.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -529.091875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.091875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.518285 (E_RNA) where: Base-Base interactions energy: -409.700 where: short stacking energy: -155.876 Base-Backbone interact. energy: -0.269 local terms energy: -136.694145 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -45.407 Dist. restrs. and SS energy: 17.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -532.157969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.157969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.730024 (E_RNA) where: Base-Base interactions energy: -392.204 where: short stacking energy: -146.630 Base-Backbone interact. energy: 3.362 local terms energy: -143.887868 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -39.019 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: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -499.562374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.562374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.196073 (E_RNA) where: Base-Base interactions energy: -377.403 where: short stacking energy: -141.838 Base-Backbone interact. energy: -0.339 local terms energy: -124.454093 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -43.411 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -453.451207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.451207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.989414 (E_RNA) where: Base-Base interactions energy: -329.782 where: short stacking energy: -132.537 Base-Backbone interact. energy: -0.453 local terms energy: -127.753540 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 4.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -426.289938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.289938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.235242 (E_RNA) where: Base-Base interactions energy: -314.929 where: short stacking energy: -105.029 Base-Backbone interact. energy: -0.800 local terms energy: -114.505567 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -26.454 Dist. restrs. and SS energy: 3.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -432.890772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.890772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.501731 (E_RNA) where: Base-Base interactions energy: -332.070 where: short stacking energy: -126.446 Base-Backbone interact. energy: -0.849 local terms energy: -121.307491 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 20.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -577.307651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.307651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.543846 (E_RNA) where: Base-Base interactions energy: -417.606 where: short stacking energy: -159.094 Base-Backbone interact. energy: 1.163 local terms energy: -161.100697 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -41.203 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: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -549.584351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.584351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.766422 (E_RNA) where: Base-Base interactions energy: -399.031 where: short stacking energy: -147.487 Base-Backbone interact. energy: -0.601 local terms energy: -152.134359 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -43.229 Dist. restrs. and SS energy: 2.182 (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: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -545.082012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.082012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.546436 (E_RNA) where: Base-Base interactions energy: -403.590 where: short stacking energy: -149.653 Base-Backbone interact. energy: -1.414 local terms energy: -142.542030 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -37.494 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -533.850130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.850130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.685636 (E_RNA) where: Base-Base interactions energy: -391.824 where: short stacking energy: -140.634 Base-Backbone interact. energy: -1.179 local terms energy: -141.682484 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -37.334 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: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -539.908763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.908763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.043277 (E_RNA) where: Base-Base interactions energy: -399.341 where: short stacking energy: -149.559 Base-Backbone interact. energy: -0.177 local terms energy: -157.525197 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -44.618 Dist. restrs. and SS energy: 17.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -516.741318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.741318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.248353 (E_RNA) where: Base-Base interactions energy: -377.603 where: short stacking energy: -133.758 Base-Backbone interact. energy: 0.926 local terms energy: -140.570833 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -509.473343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.473343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.177714 (E_RNA) where: Base-Base interactions energy: -382.268 where: short stacking energy: -143.765 Base-Backbone interact. energy: -0.286 local terms energy: -130.623556 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -41.581 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -460.753727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.753727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.655076 (E_RNA) where: Base-Base interactions energy: -343.880 where: short stacking energy: -131.340 Base-Backbone interact. energy: -0.498 local terms energy: -121.277852 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -33.809 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -452.468835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.468835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.886442 (E_RNA) where: Base-Base interactions energy: -344.929 where: short stacking energy: -136.646 Base-Backbone interact. energy: 0.440 local terms energy: -132.397661 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -40.905 Dist. restrs. and SS energy: 24.418 (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: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -412.104000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.104000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.330914 (E_RNA) where: Base-Base interactions energy: -311.562 where: short stacking energy: -124.225 Base-Backbone interact. energy: 4.735 local terms energy: -109.504204 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -25.760 Dist. restrs. and SS energy: 4.227 (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: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -564.426398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.426398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.857201 (E_RNA) where: Base-Base interactions energy: -407.774 where: short stacking energy: -154.727 Base-Backbone interact. energy: -0.665 local terms energy: -156.418299 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -42.330 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -547.259803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.259803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.143302 (E_RNA) where: Base-Base interactions energy: -406.230 where: short stacking energy: -152.779 Base-Backbone interact. energy: -0.759 local terms energy: -142.153693 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -40.254 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -550.452787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.452787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.093509 (E_RNA) where: Base-Base interactions energy: -412.145 where: short stacking energy: -153.241 Base-Backbone interact. energy: -0.948 local terms energy: -138.000491 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -537.354926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.354926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.576103 (E_RNA) where: Base-Base interactions energy: -396.066 where: short stacking energy: -144.568 Base-Backbone interact. energy: 1.448 local terms energy: -142.958237 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -38.319 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -527.310388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.310388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.224281 (E_RNA) where: Base-Base interactions energy: -394.953 where: short stacking energy: -150.142 Base-Backbone interact. energy: -0.778 local terms energy: -149.551175 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -45.107 Dist. restrs. and SS energy: 17.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -515.850252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.850252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.843910 (E_RNA) where: Base-Base interactions energy: -377.897 where: short stacking energy: -147.821 Base-Backbone interact. energy: -0.566 local terms energy: -141.381399 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: 3.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -501.740445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.740445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.764311 (E_RNA) where: Base-Base interactions energy: -366.415 where: short stacking energy: -127.686 Base-Backbone interact. energy: -0.235 local terms energy: -136.114578 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -35.260 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -450.280675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.280675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.469948 (E_RNA) where: Base-Base interactions energy: -340.923 where: short stacking energy: -127.058 Base-Backbone interact. energy: -0.837 local terms energy: -126.710247 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: 18.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -451.834053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.834053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.726900 (E_RNA) where: Base-Base interactions energy: -329.292 where: short stacking energy: -120.374 Base-Backbone interact. energy: -0.412 local terms energy: -132.022575 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 9.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -395.011580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.011580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.180694 (E_RNA) where: Base-Base interactions energy: -315.034 where: short stacking energy: -110.625 Base-Backbone interact. energy: 2.040 local terms energy: -84.186136 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -10.502 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -23.470 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -549.956591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.956591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.374202 (E_RNA) where: Base-Base interactions energy: -411.857 where: short stacking energy: -145.719 Base-Backbone interact. energy: -1.246 local terms energy: -137.271321 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -562.389941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.389941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.713694 (E_RNA) where: Base-Base interactions energy: -412.846 where: short stacking energy: -160.348 Base-Backbone interact. energy: -0.438 local terms energy: -149.429412 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -41.528 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -552.314119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.314119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.642303 (E_RNA) where: Base-Base interactions energy: -411.280 where: short stacking energy: -147.753 Base-Backbone interact. energy: -1.196 local terms energy: -140.165753 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -536.214021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.214021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.309284 (E_RNA) where: Base-Base interactions energy: -403.528 where: short stacking energy: -151.578 Base-Backbone interact. energy: -0.818 local terms energy: -134.963945 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -520.175408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.175408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.991802 (E_RNA) where: Base-Base interactions energy: -393.358 where: short stacking energy: -150.194 Base-Backbone interact. energy: -0.628 local terms energy: -128.006164 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -42.760 Dist. restrs. and SS energy: 1.816 (S_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: 34 Temperature: 1.150000 Total energy: -511.349005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.349005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.647360 (E_RNA) where: Base-Base interactions energy: -391.416 where: short stacking energy: -158.328 Base-Backbone interact. energy: -0.011 local terms energy: -134.221048 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 14.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -469.189563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.189563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.023977 (E_RNA) where: Base-Base interactions energy: -362.949 where: short stacking energy: -141.002 Base-Backbone interact. energy: -0.256 local terms energy: -125.818695 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 19.834 (S_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: 34 Temperature: 1.250000 Total energy: -495.427403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.427403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.477749 (E_RNA) where: Base-Base interactions energy: -372.142 where: short stacking energy: -136.738 Base-Backbone interact. energy: 0.454 local terms energy: -124.789563 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -37.358 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: 9, replica: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -446.575906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.575906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.594556 (E_RNA) where: Base-Base interactions energy: -332.207 where: short stacking energy: -130.459 Base-Backbone interact. energy: -0.471 local terms energy: -123.008402 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 9.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -386.449505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.449505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.373890 (E_RNA) where: Base-Base interactions energy: -292.865 where: short stacking energy: -95.403 Base-Backbone interact. energy: 1.083 local terms energy: -100.591772 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -21.102 Dist. restrs. and SS energy: 5.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -542.399790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.399790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.792870 (E_RNA) where: Base-Base interactions energy: -397.386 where: short stacking energy: -143.712 Base-Backbone interact. energy: -0.689 local terms energy: -144.718070 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -561.288936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.288936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.910558 (E_RNA) where: Base-Base interactions energy: -409.691 where: short stacking energy: -152.656 Base-Backbone interact. energy: -0.223 local terms energy: -155.398285 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -44.179 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -549.038175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.038175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.700327 (E_RNA) where: Base-Base interactions energy: -400.289 where: short stacking energy: -151.513 Base-Backbone interact. energy: -0.172 local terms energy: -149.239333 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -525.657025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.657025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.809274 (E_RNA) where: Base-Base interactions energy: -391.433 where: short stacking energy: -151.564 Base-Backbone interact. energy: 0.377 local terms energy: -141.753070 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 7.152 (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: 35 Temperature: 1.100000 Total energy: -519.058477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.058477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.923358 (E_RNA) where: Base-Base interactions energy: -380.843 where: short stacking energy: -139.664 Base-Backbone interact. energy: -0.487 local terms energy: -138.593989 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -517.050738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.050738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.162289 (E_RNA) where: Base-Base interactions energy: -392.123 where: short stacking energy: -152.665 Base-Backbone interact. energy: -0.127 local terms energy: -139.235854 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 14.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -485.419970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.419970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.489711 (E_RNA) where: Base-Base interactions energy: -368.257 where: short stacking energy: -148.255 Base-Backbone interact. energy: -0.545 local terms energy: -136.687331 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -41.527 Dist. restrs. and SS energy: 20.070 (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: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -451.189653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.189653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.858677 (E_RNA) where: Base-Base interactions energy: -333.359 where: short stacking energy: -123.414 Base-Backbone interact. energy: -0.542 local terms energy: -128.957398 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -30.666 Dist. restrs. and SS energy: 11.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -491.191948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.191948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.447404 (E_RNA) where: Base-Base interactions energy: -372.978 where: short stacking energy: -133.811 Base-Backbone interact. energy: 2.167 local terms energy: -123.649542 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -380.902005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.902005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.455982 (E_RNA) where: Base-Base interactions energy: -287.996 where: short stacking energy: -105.514 Base-Backbone interact. energy: 4.560 local terms energy: -105.020196 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -22.374 Dist. restrs. and SS energy: 7.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -547.278803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.278803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.384405 (E_RNA) where: Base-Base interactions energy: -405.707 where: short stacking energy: -153.039 Base-Backbone interact. energy: 0.196 local terms energy: -142.873482 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -40.165 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -574.586396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.586396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.856412 (E_RNA) where: Base-Base interactions energy: -421.600 where: short stacking energy: -156.643 Base-Backbone interact. energy: -0.443 local terms energy: -153.097853 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -522.685862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.685862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.244245 (E_RNA) where: Base-Base interactions energy: -386.502 where: short stacking energy: -150.419 Base-Backbone interact. energy: -1.059 local terms energy: -142.683005 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -41.040 Dist. restrs. and SS energy: 7.558 (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: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -543.755044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.755044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.056025 (E_RNA) where: Base-Base interactions energy: -401.379 where: short stacking energy: -148.876 Base-Backbone interact. energy: -0.504 local terms energy: -142.172804 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -522.842273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.842273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.516151 (E_RNA) where: Base-Base interactions energy: -387.848 where: short stacking energy: -136.225 Base-Backbone interact. energy: -0.035 local terms energy: -137.633254 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -36.075 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -519.798470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.798470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.210923 (E_RNA) where: Base-Base interactions energy: -388.576 where: short stacking energy: -158.655 Base-Backbone interact. energy: -0.003 local terms energy: -144.632182 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 13.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -472.494864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.494864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.464395 (E_RNA) where: Base-Base interactions energy: -359.122 where: short stacking energy: -140.194 Base-Backbone interact. energy: -0.822 local terms energy: -134.519544 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -40.604 Dist. restrs. and SS energy: 21.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -469.312202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.312202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.466982 (E_RNA) where: Base-Base interactions energy: -354.586 where: short stacking energy: -137.498 Base-Backbone interact. energy: -1.599 local terms energy: -124.281832 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -35.723 Dist. restrs. and SS energy: 11.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -505.598968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.598968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.048867 (E_RNA) where: Base-Base interactions energy: -377.917 where: short stacking energy: -136.056 Base-Backbone interact. energy: 0.540 local terms energy: -128.671431 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -35.840 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: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -383.584405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.584405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.421653 (E_RNA) where: Base-Base interactions energy: -291.521 where: short stacking energy: -105.799 Base-Backbone interact. energy: 3.478 local terms energy: -103.378790 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -29.211 Dist. restrs. and SS energy: 7.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -550.553767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.553767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.140068 (E_RNA) where: Base-Base interactions energy: -398.020 where: short stacking energy: -148.406 Base-Backbone interact. energy: -1.216 local terms energy: -152.904194 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -567.736474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.736474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.312621 (E_RNA) where: Base-Base interactions energy: -420.988 where: short stacking energy: -158.880 Base-Backbone interact. energy: 0.786 local terms energy: -148.110274 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -45.744 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: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -533.578868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.578868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.358921 (E_RNA) where: Base-Base interactions energy: -406.160 where: short stacking energy: -148.236 Base-Backbone interact. energy: 0.287 local terms energy: -131.485718 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -537.687407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.687407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.117956 (E_RNA) where: Base-Base interactions energy: -395.804 where: short stacking energy: -141.145 Base-Backbone interact. energy: 3.016 local terms energy: -145.330237 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -525.340400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.340400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.197268 (E_RNA) where: Base-Base interactions energy: -392.329 where: short stacking energy: -148.968 Base-Backbone interact. energy: 1.373 local terms energy: -135.241739 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -529.021657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.021657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.796778 (E_RNA) where: Base-Base interactions energy: -403.211 where: short stacking energy: -163.831 Base-Backbone interact. energy: -0.032 local terms energy: -139.552956 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 13.775 (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: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -462.822320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.822320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.860682 (E_RNA) where: Base-Base interactions energy: -345.835 where: short stacking energy: -128.807 Base-Backbone interact. energy: -0.563 local terms energy: -133.462796 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -37.902 Dist. restrs. and SS energy: 17.038 (S_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: 37 Temperature: 1.250000 Total energy: -524.589367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.589367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.208348 (E_RNA) where: Base-Base interactions energy: -399.549 where: short stacking energy: -145.270 Base-Backbone interact. energy: 1.611 local terms energy: -127.941671 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -463.672775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.672775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.537521 (E_RNA) where: Base-Base interactions energy: -350.106 where: short stacking energy: -126.937 Base-Backbone interact. energy: -0.860 local terms energy: -119.326824 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 5.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -388.304339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.304339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.187764 (E_RNA) where: Base-Base interactions energy: -279.461 where: short stacking energy: -99.773 Base-Backbone interact. energy: 2.777 local terms energy: -125.503684 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -21.987 Dist. restrs. and SS energy: 13.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -575.246178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.246178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.331749 (E_RNA) where: Base-Base interactions energy: -415.171 where: short stacking energy: -158.610 Base-Backbone interact. energy: -0.559 local terms energy: -159.601777 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -42.709 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -557.274132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.274132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.328037 (E_RNA) where: Base-Base interactions energy: -406.005 where: short stacking energy: -152.120 Base-Backbone interact. energy: -0.656 local terms energy: -154.412112 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -42.611 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.745 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -534.928016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.928016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.851290 (E_RNA) where: Base-Base interactions energy: -384.083 where: short stacking energy: -142.902 Base-Backbone interact. energy: 1.660 local terms energy: -153.428455 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -41.350 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -527.555355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.555355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.916117 (E_RNA) where: Base-Base interactions energy: -392.662 where: short stacking energy: -148.971 Base-Backbone interact. energy: -0.480 local terms energy: -144.774048 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 10.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -527.400171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.400171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.250890 (E_RNA) where: Base-Base interactions energy: -393.305 where: short stacking energy: -153.507 Base-Backbone interact. energy: -0.001 local terms energy: -149.945226 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 15.851 (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: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -526.596202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.596202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.800361 (E_RNA) where: Base-Base interactions energy: -387.791 where: short stacking energy: -143.999 Base-Backbone interact. energy: -0.951 local terms energy: -138.058617 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -514.454326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.454326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.300726 (E_RNA) where: Base-Base interactions energy: -380.887 where: short stacking energy: -142.577 Base-Backbone interact. energy: -0.465 local terms energy: -133.947968 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -41.318 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -471.258787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.258787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.412501 (E_RNA) where: Base-Base interactions energy: -359.135 where: short stacking energy: -135.702 Base-Backbone interact. energy: -0.965 local terms energy: -128.313018 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -34.566 Dist. restrs. and SS energy: 17.154 (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: 38 Temperature: 1.300000 Total energy: -470.815880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.815880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.465181 (E_RNA) where: Base-Base interactions energy: -344.577 where: short stacking energy: -127.139 Base-Backbone interact. energy: -1.334 local terms energy: -133.608919 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -36.624 Dist. restrs. and SS energy: 8.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -384.349130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.349130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.399860 (E_RNA) where: Base-Base interactions energy: -284.674 where: short stacking energy: -103.056 Base-Backbone interact. energy: 0.361 local terms energy: -109.087068 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -20.070 Dist. restrs. and SS energy: 9.051 (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: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -576.356140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.356140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.386329 (E_RNA) where: Base-Base interactions energy: -427.800 where: short stacking energy: -159.045 Base-Backbone interact. energy: 4.429 local terms energy: -155.096594 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.081 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -544.321937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.321937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.738927 (E_RNA) where: Base-Base interactions energy: -392.716 where: short stacking energy: -148.439 Base-Backbone interact. energy: 0.655 local terms energy: -153.677640 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -543.513842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.513842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.366573 (E_RNA) where: Base-Base interactions energy: -390.800 where: short stacking energy: -143.712 Base-Backbone interact. energy: -0.926 local terms energy: -154.518332 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -40.470 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -538.613289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.613289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.152256 (E_RNA) where: Base-Base interactions energy: -393.405 where: short stacking energy: -156.249 Base-Backbone interact. energy: -0.001 local terms energy: -160.746313 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 15.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -520.595500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.595500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.932073 (E_RNA) where: Base-Base interactions energy: -383.162 where: short stacking energy: -143.679 Base-Backbone interact. energy: 2.397 local terms energy: -141.167210 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -40.158 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -515.228630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.228630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.960784 (E_RNA) where: Base-Base interactions energy: -388.812 where: short stacking energy: -143.237 Base-Backbone interact. energy: -0.637 local terms energy: -126.512231 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -512.449891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.449891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.910045 (E_RNA) where: Base-Base interactions energy: -378.394 where: short stacking energy: -136.974 Base-Backbone interact. energy: -0.387 local terms energy: -134.129381 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -36.532 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -475.354927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.354927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.555452 (E_RNA) where: Base-Base interactions energy: -344.581 where: short stacking energy: -133.792 Base-Backbone interact. energy: -1.154 local terms energy: -136.820469 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -38.578 Dist. restrs. and SS energy: 7.201 (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: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -459.798885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.798885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.013208 (E_RNA) where: Base-Base interactions energy: -356.160 where: short stacking energy: -126.769 Base-Backbone interact. energy: 0.699 local terms energy: -120.551825 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -33.935 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: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -390.321052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.321052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.663321 (E_RNA) where: Base-Base interactions energy: -291.121 where: short stacking energy: -105.379 Base-Backbone interact. energy: 5.784 local terms energy: -111.326516 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -24.040 Dist. restrs. and SS energy: 6.342 (S_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: 40 Temperature: 0.900000 Total energy: -576.157675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.157675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.319183 (E_RNA) where: Base-Base interactions energy: -424.518 where: short stacking energy: -158.061 Base-Backbone interact. energy: -0.340 local terms energy: -157.734493 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -45.331 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.273 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -546.367815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.367815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.000809 (E_RNA) where: Base-Base interactions energy: -395.972 where: short stacking energy: -142.865 Base-Backbone interact. energy: -0.193 local terms energy: -150.835415 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -38.164 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: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -537.937313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.937313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.521998 (E_RNA) where: Base-Base interactions energy: -393.498 where: short stacking energy: -146.382 Base-Backbone interact. energy: 1.919 local terms energy: -149.489940 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -43.097 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -543.970976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.970976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.595875 (E_RNA) where: Base-Base interactions energy: -418.340 where: short stacking energy: -162.784 Base-Backbone interact. energy: -0.199 local terms energy: -144.056508 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -43.561 Dist. restrs. and SS energy: 18.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -514.480651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.480651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.457342 (E_RNA) where: Base-Base interactions energy: -385.307 where: short stacking energy: -136.267 Base-Backbone interact. energy: -0.167 local terms energy: -129.982618 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -512.772890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.772890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.463665 (E_RNA) where: Base-Base interactions energy: -378.836 where: short stacking energy: -143.642 Base-Backbone interact. energy: -0.345 local terms energy: -137.282275 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 3.691 (S_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: 40 Temperature: 1.200000 Total energy: -532.237828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.237828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.529000 (E_RNA) where: Base-Base interactions energy: -396.538 where: short stacking energy: -144.800 Base-Backbone interact. energy: 3.209 local terms energy: -139.200265 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -486.130960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.130960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.391472 (E_RNA) where: Base-Base interactions energy: -355.271 where: short stacking energy: -135.346 Base-Backbone interact. energy: -1.014 local terms energy: -135.106705 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 5.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -413.678001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.678001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.161933 (E_RNA) where: Base-Base interactions energy: -322.879 where: short stacking energy: -116.633 Base-Backbone interact. energy: 1.039 local terms energy: -95.321864 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -26.601 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -462.353808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.353808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.943626 (E_RNA) where: Base-Base interactions energy: -358.939 where: short stacking energy: -129.235 Base-Backbone interact. energy: -0.704 local terms energy: -119.300437 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: 16.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -577.255700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.255700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.379190 (E_RNA) where: Base-Base interactions energy: -430.058 where: short stacking energy: -158.496 Base-Backbone interact. energy: -0.207 local terms energy: -153.755374 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -46.083 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.642 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -535.082713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.082713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.957182 (E_RNA) where: Base-Base interactions energy: -395.147 where: short stacking energy: -150.242 Base-Backbone interact. energy: -0.218 local terms energy: -140.592275 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -549.189037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.189037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.480697 (E_RNA) where: Base-Base interactions energy: -398.949 where: short stacking energy: -150.315 Base-Backbone interact. energy: -0.666 local terms energy: -150.866486 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -45.012 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -538.416386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.416386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.908524 (E_RNA) where: Base-Base interactions energy: -406.038 where: short stacking energy: -165.174 Base-Backbone interact. energy: -0.023 local terms energy: -147.847147 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -45.571 Dist. restrs. and SS energy: 15.492 (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: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -521.779480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.779480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.750545 (E_RNA) where: Base-Base interactions energy: -391.111 where: short stacking energy: -140.272 Base-Backbone interact. energy: -0.971 local terms energy: -130.668457 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -37.621 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: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -540.611643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.611643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.883350 (E_RNA) where: Base-Base interactions energy: -397.258 where: short stacking energy: -144.234 Base-Backbone interact. energy: -0.847 local terms energy: -142.778989 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -525.980064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.980064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.138898 (E_RNA) where: Base-Base interactions energy: -393.481 where: short stacking energy: -148.951 Base-Backbone interact. energy: 3.932 local terms energy: -140.589992 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -41.133 Dist. restrs. and SS energy: 4.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -479.236055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.236055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.614309 (E_RNA) where: Base-Base interactions energy: -365.425 where: short stacking energy: -137.632 Base-Backbone interact. energy: 0.992 local terms energy: -120.180865 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -37.659 Dist. restrs. and SS energy: 5.378 (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: 41 Temperature: 1.300000 Total energy: -414.489859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.489859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.899731 (E_RNA) where: Base-Base interactions energy: -316.539 where: short stacking energy: -107.964 Base-Backbone interact. energy: 9.078 local terms energy: -112.438602 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -25.395 Dist. restrs. and SS energy: 5.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -482.604788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.604788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.838512 (E_RNA) where: Base-Base interactions energy: -363.141 where: short stacking energy: -140.170 Base-Backbone interact. energy: -0.693 local terms energy: -135.004603 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -43.697 Dist. restrs. and SS energy: 16.234 (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: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -584.030923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.030923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.152419 (E_RNA) where: Base-Base interactions energy: -435.047 where: short stacking energy: -164.993 Base-Backbone interact. energy: -0.176 local terms energy: -151.245459 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.316 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -539.789964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.789964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.964689 (E_RNA) where: Base-Base interactions energy: -403.039 where: short stacking energy: -149.875 Base-Backbone interact. energy: -0.948 local terms energy: -135.978224 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -40.577 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: 42 Temperature: 1.000000 Total energy: -552.971631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.971631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.141119 (E_RNA) where: Base-Base interactions energy: -413.155 where: short stacking energy: -160.833 Base-Backbone interact. energy: -0.039 local terms energy: -157.947381 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: 18.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -544.019106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.019106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.585869 (E_RNA) where: Base-Base interactions energy: -409.326 where: short stacking energy: -156.175 Base-Backbone interact. energy: -1.104 local terms energy: -134.155489 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -44.064 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: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -530.889016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.889016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.896546 (E_RNA) where: Base-Base interactions energy: -383.407 where: short stacking energy: -143.834 Base-Backbone interact. energy: -0.352 local terms energy: -150.137255 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -533.586148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.586148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.213730 (E_RNA) where: Base-Base interactions energy: -393.297 where: short stacking energy: -153.375 Base-Backbone interact. energy: -0.665 local terms energy: -140.251339 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -41.716 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: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -521.349479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.349479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.592258 (E_RNA) where: Base-Base interactions energy: -383.773 where: short stacking energy: -145.906 Base-Backbone interact. energy: -0.141 local terms energy: -142.678358 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: 5.243 (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: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -467.206462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.206462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.712149 (E_RNA) where: Base-Base interactions energy: -348.993 where: short stacking energy: -125.277 Base-Backbone interact. energy: -1.489 local terms energy: -120.229987 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -464.187759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.187759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.047960 (E_RNA) where: Base-Base interactions energy: -352.595 where: short stacking energy: -138.036 Base-Backbone interact. energy: 0.776 local terms energy: -128.228700 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: 15.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -408.142798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.142798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.480225 (E_RNA) where: Base-Base interactions energy: -309.170 where: short stacking energy: -111.469 Base-Backbone interact. energy: 7.330 local terms energy: -108.640056 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -20.450 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -586.142996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.142996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.343021 (E_RNA) where: Base-Base interactions energy: -435.385 where: short stacking energy: -164.563 Base-Backbone interact. energy: -0.838 local terms energy: -150.619216 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -553.906845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.906845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.115785 (E_RNA) where: Base-Base interactions energy: -414.992 where: short stacking energy: -168.611 Base-Backbone interact. energy: -0.001 local terms energy: -154.122505 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 15.209 (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: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -541.883727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.883727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.097418 (E_RNA) where: Base-Base interactions energy: -392.060 where: short stacking energy: -142.023 Base-Backbone interact. energy: 0.454 local terms energy: -150.491253 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -37.503 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: 43 Temperature: 1.050000 Total energy: -537.978739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.978739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.568326 (E_RNA) where: Base-Base interactions energy: -402.965 where: short stacking energy: -147.480 Base-Backbone interact. energy: 0.349 local terms energy: -135.952089 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -37.268 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: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -543.026269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.026269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.436513 (E_RNA) where: Base-Base interactions energy: -410.330 where: short stacking energy: -157.748 Base-Backbone interact. energy: -0.467 local terms energy: -132.640107 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -44.955 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -535.741183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.741183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.105402 (E_RNA) where: Base-Base interactions energy: -387.538 where: short stacking energy: -136.317 Base-Backbone interact. energy: -0.802 local terms energy: -147.765218 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -513.584089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.584089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.127744 (E_RNA) where: Base-Base interactions energy: -384.037 where: short stacking energy: -145.067 Base-Backbone interact. energy: -0.326 local terms energy: -134.765260 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 5.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -491.870089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.870089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.239114 (E_RNA) where: Base-Base interactions energy: -363.920 where: short stacking energy: -136.519 Base-Backbone interact. energy: -0.422 local terms energy: -142.896871 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 15.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -468.997981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.997981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.413857 (E_RNA) where: Base-Base interactions energy: -339.827 where: short stacking energy: -124.339 Base-Backbone interact. energy: -0.578 local terms energy: -135.008421 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 6.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -400.400187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.400187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.147806 (E_RNA) where: Base-Base interactions energy: -288.116 where: short stacking energy: -101.743 Base-Backbone interact. energy: -2.170 local terms energy: -115.862238 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -29.061 Dist. restrs. and SS energy: 5.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -583.484376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.484376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.677923 (E_RNA) where: Base-Base interactions energy: -427.746 where: short stacking energy: -159.196 Base-Backbone interact. energy: -0.308 local terms energy: -156.388172 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -45.597 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -562.618795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.618795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.390060 (E_RNA) where: Base-Base interactions energy: -411.269 where: short stacking energy: -157.177 Base-Backbone interact. energy: -0.158 local terms energy: -166.963296 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 15.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -547.083600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.083600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.448307 (E_RNA) where: Base-Base interactions energy: -406.433 where: short stacking energy: -153.914 Base-Backbone interact. energy: 0.367 local terms energy: -141.382991 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -38.996 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: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -521.822820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.822820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.520601 (E_RNA) where: Base-Base interactions energy: -387.242 where: short stacking energy: -139.039 Base-Backbone interact. energy: 0.201 local terms energy: -135.479686 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -32.045 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: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -534.233463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.233463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.438994 (E_RNA) where: Base-Base interactions energy: -407.148 where: short stacking energy: -147.715 Base-Backbone interact. energy: -0.281 local terms energy: -127.010234 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -39.080 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: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -553.085391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.085391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.731883 (E_RNA) where: Base-Base interactions energy: -420.087 where: short stacking energy: -159.960 Base-Backbone interact. energy: -0.471 local terms energy: -133.399340 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -504.717307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.717307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.079364 (E_RNA) where: Base-Base interactions energy: -395.340 where: short stacking energy: -154.806 Base-Backbone interact. energy: 1.015 local terms energy: -126.754048 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -43.204 Dist. restrs. and SS energy: 16.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -511.051970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.051970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.072470 (E_RNA) where: Base-Base interactions energy: -378.065 where: short stacking energy: -140.752 Base-Backbone interact. energy: -0.222 local terms energy: -139.785320 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -40.160 Dist. restrs. and SS energy: 7.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -480.978061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.978061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.753347 (E_RNA) where: Base-Base interactions energy: -361.183 where: short stacking energy: -136.053 Base-Backbone interact. energy: -1.285 local terms energy: -122.284852 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -417.796845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.796845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.115300 (E_RNA) where: Base-Base interactions energy: -312.707 where: short stacking energy: -107.737 Base-Backbone interact. energy: -1.169 local terms energy: -106.238820 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -27.895 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -583.783176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.783176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.961895 (E_RNA) where: Base-Base interactions energy: -427.322 where: short stacking energy: -158.720 Base-Backbone interact. energy: -0.372 local terms energy: -156.268190 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -47.196 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: 45 Temperature: 0.950000 Total energy: -557.226034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.226034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.283399 (E_RNA) where: Base-Base interactions energy: -416.357 where: short stacking energy: -165.828 Base-Backbone interact. energy: -0.001 local terms energy: -156.925334 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 16.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -548.631510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.631510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.166737 (E_RNA) where: Base-Base interactions energy: -406.254 where: short stacking energy: -151.531 Base-Backbone interact. energy: -0.351 local terms energy: -142.561922 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -39.671 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: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -543.815542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.815542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.934814 (E_RNA) where: Base-Base interactions energy: -402.334 where: short stacking energy: -144.388 Base-Backbone interact. energy: 2.429 local terms energy: -144.030608 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -42.527 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -510.622453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.622453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.876630 (E_RNA) where: Base-Base interactions energy: -373.020 where: short stacking energy: -141.764 Base-Backbone interact. energy: -0.475 local terms energy: -141.381953 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -39.191 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -559.023191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.023191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.309088 (E_RNA) where: Base-Base interactions energy: -412.572 where: short stacking energy: -151.975 Base-Backbone interact. energy: -0.585 local terms energy: -147.954836 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.803 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -505.957592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.957592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.908569 (E_RNA) where: Base-Base interactions energy: -396.428 where: short stacking energy: -151.078 Base-Backbone interact. energy: 0.156 local terms energy: -127.636434 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: 17.951 (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: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -505.773255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.773255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.798514 (E_RNA) where: Base-Base interactions energy: -375.337 where: short stacking energy: -143.756 Base-Backbone interact. energy: -0.273 local terms energy: -133.188080 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -473.626334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.626334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.650344 (E_RNA) where: Base-Base interactions energy: -343.250 where: short stacking energy: -126.839 Base-Backbone interact. energy: -0.896 local terms energy: -135.504364 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 6.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -430.890502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.890502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.214579 (E_RNA) where: Base-Base interactions energy: -322.554 where: short stacking energy: -122.501 Base-Backbone interact. energy: -1.115 local terms energy: -110.545559 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -31.293 Dist. restrs. and SS energy: 3.324 (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: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -577.219278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.219278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.418751 (E_RNA) where: Base-Base interactions energy: -420.591 where: short stacking energy: -156.775 Base-Backbone interact. energy: -0.684 local terms energy: -156.252177 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -43.647 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -554.735188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.735188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.439876 (E_RNA) where: Base-Base interactions energy: -411.438 where: short stacking energy: -161.962 Base-Backbone interact. energy: -0.005 local terms energy: -157.996839 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -45.169 Dist. restrs. and SS energy: 14.705 (S_DIST_RNA) chem. 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: -550.707097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.707097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.859525 (E_RNA) where: Base-Base interactions energy: -415.621 where: short stacking energy: -154.329 Base-Backbone interact. energy: -0.734 local terms energy: -134.504524 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -39.957 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -544.577913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.577913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.008829 (E_RNA) where: Base-Base interactions energy: -400.492 where: short stacking energy: -153.201 Base-Backbone interact. energy: 1.187 local terms energy: -145.703801 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -565.262677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.262677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.916558 (E_RNA) where: Base-Base interactions energy: -410.916 where: short stacking energy: -160.259 Base-Backbone interact. energy: -0.461 local terms energy: -154.539903 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -44.258 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: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -511.713083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.713083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.170144 (E_RNA) where: Base-Base interactions energy: -389.395 where: short stacking energy: -147.846 Base-Backbone interact. energy: -1.069 local terms energy: -122.706400 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -524.275597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.275597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.762904 (E_RNA) where: Base-Base interactions energy: -384.591 where: short stacking energy: -147.943 Base-Backbone interact. energy: -0.183 local terms energy: -144.988270 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -44.275 Dist. restrs. and SS energy: 5.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -489.340782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.340782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.141607 (E_RNA) where: Base-Base interactions energy: -374.980 where: short stacking energy: -145.052 Base-Backbone interact. energy: -0.551 local terms energy: -131.611093 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 17.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -452.590827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.590827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.769357 (E_RNA) where: Base-Base interactions energy: -336.806 where: short stacking energy: -125.251 Base-Backbone interact. energy: -0.597 local terms energy: -122.366870 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -34.221 Dist. restrs. and SS energy: 7.179 (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: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -443.044102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.044102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.698335 (E_RNA) where: Base-Base interactions energy: -331.913 where: short stacking energy: -120.454 Base-Backbone interact. energy: 0.014 local terms energy: -113.799591 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -29.866 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -582.816114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.816114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.950575 (E_RNA) where: Base-Base interactions energy: -428.551 where: short stacking energy: -161.089 Base-Backbone interact. energy: -0.253 local terms energy: -154.598616 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -44.662 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -566.417868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.417868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.789018 (E_RNA) where: Base-Base interactions energy: -417.247 where: short stacking energy: -157.837 Base-Backbone interact. energy: 3.430 local terms energy: -152.972153 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -40.626 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: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -559.969986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.969986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.175135 (E_RNA) where: Base-Base interactions energy: -400.871 where: short stacking energy: -160.516 Base-Backbone interact. energy: -0.050 local terms energy: -174.254540 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 15.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -572.757729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.757729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.821325 (E_RNA) where: Base-Base interactions energy: -422.576 where: short stacking energy: -162.855 Base-Backbone interact. energy: -0.199 local terms energy: -150.046530 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -543.597546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.597546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.203321 (E_RNA) where: Base-Base interactions energy: -401.823 where: short stacking energy: -148.715 Base-Backbone interact. energy: 1.666 local terms energy: -144.046323 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -520.326256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.326256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.743472 (E_RNA) where: Base-Base interactions energy: -388.933 where: short stacking energy: -152.428 Base-Backbone interact. energy: -0.224 local terms energy: -136.586879 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 5.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -504.030864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.030864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.171654 (E_RNA) where: Base-Base interactions energy: -369.130 where: short stacking energy: -135.816 Base-Backbone interact. energy: -0.246 local terms energy: -136.795766 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -476.005905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.005905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.962386 (E_RNA) where: Base-Base interactions energy: -345.350 where: short stacking energy: -129.734 Base-Backbone interact. energy: -0.540 local terms energy: -135.071967 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -40.464 Dist. restrs. and SS energy: 4.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -486.589134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.589134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.265277 (E_RNA) where: Base-Base interactions energy: -376.242 where: short stacking energy: -147.028 Base-Backbone interact. energy: -0.179 local terms energy: -128.844563 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -41.300 Dist. restrs. and SS energy: 18.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -453.089419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.089419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.280439 (E_RNA) where: Base-Base interactions energy: -366.991 where: short stacking energy: -126.380 Base-Backbone interact. energy: 9.273 local terms energy: -96.562171 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -10.080 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -30.672 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: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -591.142920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.142920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.258976 (E_RNA) where: Base-Base interactions energy: -432.118 where: short stacking energy: -161.353 Base-Backbone interact. energy: -0.367 local terms energy: -158.798501 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -42.609 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -555.683518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.683518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.972188 (E_RNA) where: Base-Base interactions energy: -403.228 where: short stacking energy: -150.180 Base-Backbone interact. energy: 1.137 local terms energy: -153.880291 where: bonds (distance) C4'-P energy: -33.214 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -582.411178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.411178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.771145 (E_RNA) where: Base-Base interactions energy: -416.944 where: short stacking energy: -159.574 Base-Backbone interact. energy: -0.491 local terms energy: -166.010620 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -544.968017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.968017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.555023 (E_RNA) where: Base-Base interactions energy: -403.681 where: short stacking energy: -156.565 Base-Backbone interact. energy: -0.000 local terms energy: -155.873854 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 14.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -536.825154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.825154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.080280 (E_RNA) where: Base-Base interactions energy: -397.270 where: short stacking energy: -145.354 Base-Backbone interact. energy: 1.722 local terms energy: -141.531726 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -37.391 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: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -536.506176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.506176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.554614 (E_RNA) where: Base-Base interactions energy: -391.283 where: short stacking energy: -143.715 Base-Backbone interact. energy: -0.706 local terms energy: -145.565288 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -40.410 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: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -510.729751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.729751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.065693 (E_RNA) where: Base-Base interactions energy: -388.617 where: short stacking energy: -147.491 Base-Backbone interact. energy: -0.372 local terms energy: -125.077287 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -459.093275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.093275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.448013 (E_RNA) where: Base-Base interactions energy: -341.664 where: short stacking energy: -134.150 Base-Backbone interact. energy: -0.787 local terms energy: -131.939519 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 14.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -481.716592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.716592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.426188 (E_RNA) where: Base-Base interactions energy: -362.926 where: short stacking energy: -137.026 Base-Backbone interact. energy: -0.174 local terms energy: -133.326270 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -44.641 Dist. restrs. and SS energy: 14.710 (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: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -449.555486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.555486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.175277 (E_RNA) where: Base-Base interactions energy: -328.709 where: short stacking energy: -117.660 Base-Backbone interact. energy: -0.733 local terms energy: -123.733906 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -32.504 Dist. restrs. and SS energy: 3.620 (S_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: 49 Temperature: 0.900000 Total energy: -597.607957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.607957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.054440 (E_RNA) where: Base-Base interactions energy: -432.000 where: short stacking energy: -165.432 Base-Backbone interact. energy: -0.259 local terms energy: -165.855620 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -578.100615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.100615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.252465 (E_RNA) where: Base-Base interactions energy: -428.379 where: short stacking energy: -160.118 Base-Backbone interact. energy: -0.662 local terms energy: -149.656370 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -562.300570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.300570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.693896 (E_RNA) where: Base-Base interactions energy: -415.962 where: short stacking energy: -159.364 Base-Backbone interact. energy: 0.039 local terms energy: -146.771507 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -41.791 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: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -540.697908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.697908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.361848 (E_RNA) where: Base-Base interactions energy: -395.227 where: short stacking energy: -150.657 Base-Backbone interact. energy: -0.877 local terms energy: -145.257437 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -537.931837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.931837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.691907 (E_RNA) where: Base-Base interactions energy: -395.042 where: short stacking energy: -151.373 Base-Backbone interact. energy: -0.001 local terms energy: -158.648881 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 15.760 (S_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: 49 Temperature: 1.150000 Total energy: -519.361318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.361318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.531790 (E_RNA) where: Base-Base interactions energy: -381.008 where: short stacking energy: -140.514 Base-Backbone interact. energy: 2.869 local terms energy: -142.392413 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -36.372 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -531.117400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.117400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.867479 (E_RNA) where: Base-Base interactions energy: -387.962 where: short stacking energy: -147.285 Base-Backbone interact. energy: -0.573 local terms energy: -144.332495 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -42.458 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -493.168668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.168668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.108219 (E_RNA) where: Base-Base interactions energy: -372.784 where: short stacking energy: -138.363 Base-Backbone interact. energy: -0.623 local terms energy: -136.700514 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 16.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -456.417482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.417482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.463970 (E_RNA) where: Base-Base interactions energy: -347.640 where: short stacking energy: -137.366 Base-Backbone interact. energy: 0.083 local terms energy: -120.876651 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -35.631 Dist. restrs. and SS energy: 11.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -447.391336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.391336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.829895 (E_RNA) where: Base-Base interactions energy: -332.332 where: short stacking energy: -118.830 Base-Backbone interact. energy: -0.071 local terms energy: -115.426626 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -30.812 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: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -593.116930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.116930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.139227 (E_RNA) where: Base-Base interactions energy: -429.831 where: short stacking energy: -164.613 Base-Backbone interact. energy: -0.657 local terms energy: -162.815829 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: 0.022 (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: 50 Temperature: 0.950000 Total energy: -586.159337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.159337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.445342 (E_RNA) where: Base-Base interactions energy: -426.533 where: short stacking energy: -159.222 Base-Backbone interact. energy: -0.298 local terms energy: -160.244626 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -543.755497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.755497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.087574 (E_RNA) where: Base-Base interactions energy: -399.896 where: short stacking energy: -148.880 Base-Backbone interact. energy: 1.674 local terms energy: -145.865619 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -42.569 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -550.330241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.330241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.536286 (E_RNA) where: Base-Base interactions energy: -403.450 where: short stacking energy: -149.707 Base-Backbone interact. energy: -1.389 local terms energy: -145.697917 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -39.591 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: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -529.631836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.631836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.926324 (E_RNA) where: Base-Base interactions energy: -396.569 where: short stacking energy: -141.166 Base-Backbone interact. energy: -0.421 local terms energy: -132.936256 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -42.465 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: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -527.612161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.612161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.455345 (E_RNA) where: Base-Base interactions energy: -398.546 where: short stacking energy: -148.291 Base-Backbone interact. energy: -0.001 local terms energy: -144.286209 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 14.843 (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: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -534.121966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.121966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.487619 (E_RNA) where: Base-Base interactions energy: -397.803 where: short stacking energy: -146.830 Base-Backbone interact. energy: -0.004 local terms energy: -136.680685 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -42.873 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: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -498.340606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.340606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.941160 (E_RNA) where: Base-Base interactions energy: -385.029 where: short stacking energy: -150.963 Base-Backbone interact. energy: -0.091 local terms energy: -130.721418 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -45.464 Dist. restrs. and SS energy: 16.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -461.696094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.696094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.714513 (E_RNA) where: Base-Base interactions energy: -343.513 where: short stacking energy: -124.231 Base-Backbone interact. energy: -0.331 local terms energy: -118.870831 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -428.245438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.245438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.327482 (E_RNA) where: Base-Base interactions energy: -325.675 where: short stacking energy: -123.811 Base-Backbone interact. energy: 0.427 local terms energy: -116.080044 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 13.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -600.660981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.660981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.946532 (E_RNA) where: Base-Base interactions energy: -441.865 where: short stacking energy: -172.135 Base-Backbone interact. energy: -0.389 local terms energy: -158.692650 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -587.073491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.073491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.271883 (E_RNA) where: Base-Base interactions energy: -422.753 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.159 local terms energy: -165.422764 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -555.363168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.363168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.733278 (E_RNA) where: Base-Base interactions energy: -406.021 where: short stacking energy: -153.503 Base-Backbone interact. energy: -0.111 local terms energy: -149.602009 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -42.631 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: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -538.877514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.877514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.035619 (E_RNA) where: Base-Base interactions energy: -401.405 where: short stacking energy: -151.412 Base-Backbone interact. energy: 1.239 local terms energy: -138.870393 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -41.544 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: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -544.846013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.846013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.239214 (E_RNA) where: Base-Base interactions energy: -396.326 where: short stacking energy: -147.080 Base-Backbone interact. energy: -0.533 local terms energy: -148.379551 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -39.777 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -531.172830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.172830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.511027 (E_RNA) where: Base-Base interactions energy: -392.545 where: short stacking energy: -152.537 Base-Backbone interact. energy: -0.028 local terms energy: -152.938257 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 14.338 (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: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -521.983602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.983602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.449098 (E_RNA) where: Base-Base interactions energy: -380.592 where: short stacking energy: -142.432 Base-Backbone interact. energy: -0.222 local terms energy: -141.635131 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -43.161 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -490.882274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.882274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.566332 (E_RNA) where: Base-Base interactions energy: -358.674 where: short stacking energy: -127.113 Base-Backbone interact. energy: -0.166 local terms energy: -132.725938 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -35.059 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -474.650199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.650199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.641277 (E_RNA) where: Base-Base interactions energy: -348.059 where: short stacking energy: -134.203 Base-Backbone interact. energy: -0.632 local terms energy: -138.949742 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: 12.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -446.047724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.047724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.720205 (E_RNA) where: Base-Base interactions energy: -334.618 where: short stacking energy: -122.450 Base-Backbone interact. energy: -0.622 local terms energy: -118.480188 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -33.818 Dist. restrs. and SS energy: 7.672 (S_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: 52 Temperature: 0.900000 Total energy: -586.898147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.898147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.026331 (E_RNA) where: Base-Base interactions energy: -437.986 where: short stacking energy: -168.779 Base-Backbone interact. energy: -0.323 local terms energy: -148.717285 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -45.975 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: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -580.363927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.363927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.591043 (E_RNA) where: Base-Base interactions energy: -423.689 where: short stacking energy: -166.450 Base-Backbone interact. energy: -0.214 local terms energy: -157.548447 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -549.542691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.542691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.923105 (E_RNA) where: Base-Base interactions energy: -398.713 where: short stacking energy: -144.753 Base-Backbone interact. energy: 0.734 local terms energy: -151.944476 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -41.735 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: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -548.234095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.234095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.653841 (E_RNA) where: Base-Base interactions energy: -404.362 where: short stacking energy: -154.105 Base-Backbone interact. energy: -1.568 local terms energy: -142.724051 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -40.642 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: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -529.757749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.757749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.863891 (E_RNA) where: Base-Base interactions energy: -392.130 where: short stacking energy: -159.133 Base-Backbone interact. energy: -0.000 local terms energy: -150.733205 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 13.106 (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: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -541.732776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.732776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.886830 (E_RNA) where: Base-Base interactions energy: -390.277 where: short stacking energy: -146.435 Base-Backbone interact. energy: 0.542 local terms energy: -152.151948 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -43.655 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: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -531.596717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.596717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.850000 (E_RNA) where: Base-Base interactions energy: -403.313 where: short stacking energy: -152.675 Base-Backbone interact. energy: -0.721 local terms energy: -127.815303 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -43.490 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: 52 Temperature: 1.250000 Total energy: -506.809020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.809020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.706226 (E_RNA) where: Base-Base interactions energy: -360.797 where: short stacking energy: -132.842 Base-Backbone interact. energy: -0.718 local terms energy: -146.190962 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -449.521991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.521991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.909291 (E_RNA) where: Base-Base interactions energy: -344.057 where: short stacking energy: -134.915 Base-Backbone interact. energy: -0.739 local terms energy: -111.112449 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -11.263 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -33.251 Dist. restrs. and SS energy: 6.387 (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: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -448.652807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.652807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.008442 (E_RNA) where: Base-Base interactions energy: -345.018 where: short stacking energy: -129.934 Base-Backbone interact. energy: -0.253 local terms energy: -125.737704 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -42.656 Dist. restrs. and SS energy: 22.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -592.683904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.683904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.044600 (E_RNA) where: Base-Base interactions energy: -437.439 where: short stacking energy: -169.662 Base-Backbone interact. energy: -0.640 local terms energy: -154.966410 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -42.348 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -583.931549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.931549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.185873 (E_RNA) where: Base-Base interactions energy: -425.751 where: short stacking energy: -161.041 Base-Backbone interact. energy: -0.415 local terms energy: -158.543423 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -547.012847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.012847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.772585 (E_RNA) where: Base-Base interactions energy: -396.791 where: short stacking energy: -149.497 Base-Backbone interact. energy: 0.457 local terms energy: -151.438523 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -42.977 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -548.783518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.783518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.592816 (E_RNA) where: Base-Base interactions energy: -401.607 where: short stacking energy: -153.149 Base-Backbone interact. energy: 1.650 local terms energy: -149.636166 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -40.914 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: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -525.220841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.220841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.602814 (E_RNA) where: Base-Base interactions energy: -394.903 where: short stacking energy: -153.503 Base-Backbone interact. energy: 0.289 local terms energy: -145.988967 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -45.562 Dist. restrs. and SS energy: 15.382 (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: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -528.086040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.086040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.668084 (E_RNA) where: Base-Base interactions energy: -394.292 where: short stacking energy: -151.898 Base-Backbone interact. energy: 0.520 local terms energy: -134.896841 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -535.422794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.422794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.962868 (E_RNA) where: Base-Base interactions energy: -394.023 where: short stacking energy: -149.461 Base-Backbone interact. energy: -0.144 local terms energy: -143.796101 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -489.285513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.285513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.453228 (E_RNA) where: Base-Base interactions energy: -356.609 where: short stacking energy: -131.703 Base-Backbone interact. energy: -0.107 local terms energy: -133.736891 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 1.168 (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: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -452.016625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.016625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.337955 (E_RNA) where: Base-Base interactions energy: -336.185 where: short stacking energy: -123.814 Base-Backbone interact. energy: 0.567 local terms energy: -123.719243 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 7.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -446.956655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.956655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.389072 (E_RNA) where: Base-Base interactions energy: -353.006 where: short stacking energy: -130.900 Base-Backbone interact. energy: -0.578 local terms energy: -114.804611 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -11.821 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 21.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -584.832217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.832217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.879141 (E_RNA) where: Base-Base interactions energy: -432.048 where: short stacking energy: -165.070 Base-Backbone interact. energy: -0.923 local terms energy: -151.964862 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -45.134 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -588.082170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.082170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.706993 (E_RNA) where: Base-Base interactions energy: -423.269 where: short stacking energy: -155.152 Base-Backbone interact. energy: -0.337 local terms energy: -166.278018 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -553.789649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.789649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.062402 (E_RNA) where: Base-Base interactions energy: -399.318 where: short stacking energy: -145.786 Base-Backbone interact. energy: -0.108 local terms energy: -154.636529 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -544.376758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.376758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.820625 (E_RNA) where: Base-Base interactions energy: -397.225 where: short stacking energy: -143.821 Base-Backbone interact. energy: -0.201 local terms energy: -147.394957 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -40.661 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: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -547.740277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.740277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.340213 (E_RNA) where: Base-Base interactions energy: -400.690 where: short stacking energy: -154.000 Base-Backbone interact. energy: 1.223 local terms energy: -148.873576 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -43.958 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -531.152736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.152736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.584801 (E_RNA) where: Base-Base interactions energy: -396.545 where: short stacking energy: -152.130 Base-Backbone interact. energy: -0.943 local terms energy: -151.703266 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 17.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -539.611284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.611284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.242727 (E_RNA) where: Base-Base interactions energy: -399.100 where: short stacking energy: -146.556 Base-Backbone interact. energy: -0.002 local terms energy: -143.820095 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -45.168 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.679 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -510.103979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.103979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.606190 (E_RNA) where: Base-Base interactions energy: -387.315 where: short stacking energy: -141.125 Base-Backbone interact. energy: 0.211 local terms energy: -123.502072 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -36.700 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: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -476.271608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.271608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.741920 (E_RNA) where: Base-Base interactions energy: -357.624 where: short stacking energy: -132.925 Base-Backbone interact. energy: -0.937 local terms energy: -134.180628 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 16.470 (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: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -442.840057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.840057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.052377 (E_RNA) where: Base-Base interactions energy: -341.634 where: short stacking energy: -126.306 Base-Backbone interact. energy: -0.412 local terms energy: -109.006048 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 8.212 (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: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -590.387399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.387399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.556933 (E_RNA) where: Base-Base interactions energy: -430.812 where: short stacking energy: -163.507 Base-Backbone interact. energy: -0.698 local terms energy: -159.047298 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -48.578 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: 55 Temperature: 0.950000 Total energy: -582.283253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.283253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.320297 (E_RNA) where: Base-Base interactions energy: -433.035 where: short stacking energy: -160.612 Base-Backbone interact. energy: -0.943 local terms energy: -148.342427 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -44.327 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -571.924883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.924883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.299409 (E_RNA) where: Base-Base interactions energy: -424.929 where: short stacking energy: -158.837 Base-Backbone interact. energy: -1.721 local terms energy: -145.649381 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -40.831 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -548.588767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.588767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.915897 (E_RNA) where: Base-Base interactions energy: -403.321 where: short stacking energy: -150.399 Base-Backbone interact. energy: -0.248 local terms energy: -145.347393 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -41.466 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: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -549.140519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.140519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.737875 (E_RNA) where: Base-Base interactions energy: -405.555 where: short stacking energy: -154.613 Base-Backbone interact. energy: 1.751 local terms energy: -145.933718 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -40.017 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: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -551.297867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.297867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.697822 (E_RNA) where: Base-Base interactions energy: -405.556 where: short stacking energy: -155.802 Base-Backbone interact. energy: -0.000 local terms energy: -146.142024 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -529.462250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.462250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.409291 (E_RNA) where: Base-Base interactions energy: -395.040 where: short stacking energy: -154.818 Base-Backbone interact. energy: -0.132 local terms energy: -148.237412 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 13.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -507.602496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.602496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.068630 (E_RNA) where: Base-Base interactions energy: -391.402 where: short stacking energy: -139.975 Base-Backbone interact. energy: 12.174 local terms energy: -128.841165 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -39.621 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: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -470.787484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.787484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.079573 (E_RNA) where: Base-Base interactions energy: -364.502 where: short stacking energy: -140.449 Base-Backbone interact. energy: -0.595 local terms energy: -123.982011 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 18.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -452.348641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.348641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.542013 (E_RNA) where: Base-Base interactions energy: -328.192 where: short stacking energy: -120.718 Base-Backbone interact. energy: -1.354 local terms energy: -127.995787 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 5.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -591.094008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.094008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.251210 (E_RNA) where: Base-Base interactions energy: -433.793 where: short stacking energy: -163.295 Base-Backbone interact. energy: -0.327 local terms energy: -157.130715 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -47.520 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: 56 Temperature: 0.950000 Total energy: -588.088482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.088482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.480148 (E_RNA) where: Base-Base interactions energy: -430.895 where: short stacking energy: -162.024 Base-Backbone interact. energy: -0.164 local terms energy: -157.447455 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -551.424664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.424664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.884795 (E_RNA) where: Base-Base interactions energy: -407.665 where: short stacking energy: -152.688 Base-Backbone interact. energy: -1.042 local terms energy: -143.177468 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -42.493 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -553.848953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.848953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.163079 (E_RNA) where: Base-Base interactions energy: -408.516 where: short stacking energy: -157.668 Base-Backbone interact. energy: 0.168 local terms energy: -145.815298 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -42.862 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: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -541.795820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.795820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.231697 (E_RNA) where: Base-Base interactions energy: -401.964 where: short stacking energy: -150.225 Base-Backbone interact. energy: -0.278 local terms energy: -139.990154 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -45.356 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: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -513.506971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.506971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.121950 (E_RNA) where: Base-Base interactions energy: -381.694 where: short stacking energy: -144.312 Base-Backbone interact. energy: -0.853 local terms energy: -134.575415 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: 3.615 (S_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: 56 Temperature: 1.200000 Total energy: -499.091989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.091989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.879782 (E_RNA) where: Base-Base interactions energy: -373.468 where: short stacking energy: -140.410 Base-Backbone interact. energy: 2.122 local terms energy: -129.533849 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -36.372 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -510.944411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.944411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.378717 (E_RNA) where: Base-Base interactions energy: -377.790 where: short stacking energy: -148.094 Base-Backbone interact. energy: -0.155 local terms energy: -147.433684 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 14.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -456.512956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.512956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.276484 (E_RNA) where: Base-Base interactions energy: -342.701 where: short stacking energy: -124.637 Base-Backbone interact. energy: -0.890 local terms energy: -116.685579 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -37.899 Dist. restrs. and SS energy: 3.764 (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: 56 Temperature: 1.350000 Total energy: -449.968150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.968150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.715556 (E_RNA) where: Base-Base interactions energy: -343.857 where: short stacking energy: -133.088 Base-Backbone interact. energy: -0.933 local terms energy: -124.925736 where: bonds (distance) C4'-P energy: -11.937 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -42.730 Dist. restrs. and SS energy: 19.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -588.216034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.216034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.235537 (E_RNA) where: Base-Base interactions energy: -430.682 where: short stacking energy: -158.402 Base-Backbone interact. energy: -0.511 local terms energy: -157.042153 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -588.009961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.009961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.162616 (E_RNA) where: Base-Base interactions energy: -427.018 where: short stacking energy: -161.016 Base-Backbone interact. energy: -1.341 local terms energy: -159.803417 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -552.921915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.921915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.222817 (E_RNA) where: Base-Base interactions energy: -394.620 where: short stacking energy: -141.995 Base-Backbone interact. energy: 1.659 local terms energy: -160.262753 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -42.858 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: 57 Temperature: 1.050000 Total energy: -553.541331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.541331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.641965 (E_RNA) where: Base-Base interactions energy: -414.915 where: short stacking energy: -155.258 Base-Backbone interact. energy: 2.388 local terms energy: -141.115180 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -558.406958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.406958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.783045 (E_RNA) where: Base-Base interactions energy: -410.878 where: short stacking energy: -157.431 Base-Backbone interact. energy: -0.004 local terms energy: -147.900738 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -518.598491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.598491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.592237 (E_RNA) where: Base-Base interactions energy: -387.806 where: short stacking energy: -143.215 Base-Backbone interact. energy: 0.434 local terms energy: -135.220273 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 3.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -508.814830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.814830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.440261 (E_RNA) where: Base-Base interactions energy: -371.042 where: short stacking energy: -131.489 Base-Backbone interact. energy: -0.419 local terms energy: -137.978784 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -42.275 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: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -477.935549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.935549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.518076 (E_RNA) where: Base-Base interactions energy: -354.973 where: short stacking energy: -135.519 Base-Backbone interact. energy: 0.021 local terms energy: -127.565286 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -493.379552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.379552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.619174 (E_RNA) where: Base-Base interactions energy: -382.678 where: short stacking energy: -144.369 Base-Backbone interact. energy: -0.134 local terms energy: -130.752060 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -12.033 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -43.683 Dist. restrs. and SS energy: 19.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -450.631999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.631999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.159196 (E_RNA) where: Base-Base interactions energy: -339.888 where: short stacking energy: -124.427 Base-Backbone interact. energy: -0.648 local terms energy: -127.623442 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -39.447 Dist. restrs. and SS energy: 17.527 (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: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -589.445818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.445818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.642612 (E_RNA) where: Base-Base interactions energy: -432.787 where: short stacking energy: -162.433 Base-Backbone interact. energy: -0.912 local terms energy: -155.944299 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -46.006 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -588.291014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.291014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.927408 (E_RNA) where: Base-Base interactions energy: -429.366 where: short stacking energy: -168.374 Base-Backbone interact. energy: -0.239 local terms energy: -159.322635 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -45.593 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: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -561.588483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.588483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.097938 (E_RNA) where: Base-Base interactions energy: -421.845 where: short stacking energy: -160.573 Base-Backbone interact. energy: 2.055 local terms energy: -142.308492 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -42.112 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -537.676196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.676196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.328097 (E_RNA) where: Base-Base interactions energy: -386.943 where: short stacking energy: -145.964 Base-Backbone interact. energy: 0.316 local terms energy: -152.701346 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -43.451 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -554.628238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.628238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.847129 (E_RNA) where: Base-Base interactions energy: -411.595 where: short stacking energy: -157.182 Base-Backbone interact. energy: -0.336 local terms energy: -142.916406 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -43.860 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: 58 Temperature: 1.150000 Total energy: -537.326466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.326466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.807225 (E_RNA) where: Base-Base interactions energy: -404.856 where: short stacking energy: -150.167 Base-Backbone interact. energy: 1.752 local terms energy: -134.703316 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -36.760 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -483.307267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.307267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.154047 (E_RNA) where: Base-Base interactions energy: -366.126 where: short stacking energy: -132.114 Base-Backbone interact. energy: -0.691 local terms energy: -123.585704 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 6.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -507.870133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.870133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.036722 (E_RNA) where: Base-Base interactions energy: -382.172 where: short stacking energy: -144.278 Base-Backbone interact. energy: -0.544 local terms energy: -126.320786 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -40.055 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: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -498.522219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.522219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.469186 (E_RNA) where: Base-Base interactions energy: -377.270 where: short stacking energy: -150.184 Base-Backbone interact. energy: -0.047 local terms energy: -135.152449 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -46.379 Dist. restrs. and SS energy: 13.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -442.606760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.606760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.875258 (E_RNA) where: Base-Base interactions energy: -348.111 where: short stacking energy: -131.137 Base-Backbone interact. energy: 0.200 local terms energy: -110.964112 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -12.940 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: 16.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -584.050925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.050925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.163713 (E_RNA) where: Base-Base interactions energy: -425.284 where: short stacking energy: -159.237 Base-Backbone interact. energy: -0.191 local terms energy: -158.688715 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -569.595767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.595767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.265829 (E_RNA) where: Base-Base interactions energy: -416.113 where: short stacking energy: -157.750 Base-Backbone interact. energy: -0.606 local terms energy: -153.546460 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -40.808 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -580.834450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.834450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.277552 (E_RNA) where: Base-Base interactions energy: -428.519 where: short stacking energy: -163.136 Base-Backbone interact. energy: -0.229 local terms energy: -152.529091 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -44.667 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -555.668373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.668373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.044121 (E_RNA) where: Base-Base interactions energy: -392.857 where: short stacking energy: -147.139 Base-Backbone interact. energy: -0.088 local terms energy: -163.098893 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -536.969848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.969848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.033465 (E_RNA) where: Base-Base interactions energy: -392.804 where: short stacking energy: -144.998 Base-Backbone interact. energy: -1.303 local terms energy: -145.926978 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -37.121 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: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -492.695718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.695718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.692466 (E_RNA) where: Base-Base interactions energy: -359.938 where: short stacking energy: -139.144 Base-Backbone interact. energy: -0.616 local terms energy: -137.138676 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 4.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -522.789234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.789234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.042342 (E_RNA) where: Base-Base interactions energy: -381.049 where: short stacking energy: -146.518 Base-Backbone interact. energy: 0.017 local terms energy: -143.010598 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -36.761 Dist. restrs. and SS energy: 1.253 (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: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -514.446357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.446357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.908625 (E_RNA) where: Base-Base interactions energy: -395.040 where: short stacking energy: -143.934 Base-Backbone interact. energy: -0.207 local terms energy: -132.517455 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -43.915 Dist. restrs. and SS energy: 12.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -509.343776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.343776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.491344 (E_RNA) where: Base-Base interactions energy: -382.951 where: short stacking energy: -140.509 Base-Backbone interact. energy: -0.502 local terms energy: -127.039089 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -442.530107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.530107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.252160 (E_RNA) where: Base-Base interactions energy: -333.908 where: short stacking energy: -133.783 Base-Backbone interact. energy: -0.850 local terms energy: -128.495013 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -39.663 Dist. restrs. and SS energy: 20.722 (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: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -588.826092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.826092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.217024 (E_RNA) where: Base-Base interactions energy: -433.911 where: short stacking energy: -163.632 Base-Backbone interact. energy: 0.079 local terms energy: -155.384951 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -45.879 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: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -566.045201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.045201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.474230 (E_RNA) where: Base-Base interactions energy: -417.321 where: short stacking energy: -154.374 Base-Backbone interact. energy: 4.334 local terms energy: -153.487467 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -40.963 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: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -570.862980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.862980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.057644 (E_RNA) where: Base-Base interactions energy: -412.481 where: short stacking energy: -153.184 Base-Backbone interact. energy: -0.047 local terms energy: -158.620043 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -45.981 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -580.193723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.193723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.427526 (E_RNA) where: Base-Base interactions energy: -424.858 where: short stacking energy: -155.525 Base-Backbone interact. energy: -0.231 local terms energy: -155.338102 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -531.559340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.559340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.224527 (E_RNA) where: Base-Base interactions energy: -400.351 where: short stacking energy: -151.993 Base-Backbone interact. energy: -1.446 local terms energy: -130.427511 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -42.921 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: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -484.912705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.912705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.941878 (E_RNA) where: Base-Base interactions energy: -356.743 where: short stacking energy: -140.413 Base-Backbone interact. energy: 2.979 local terms energy: -138.336073 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 7.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -510.921601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.921601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.754922 (E_RNA) where: Base-Base interactions energy: -392.489 where: short stacking energy: -149.023 Base-Backbone interact. energy: -0.079 local terms energy: -134.186615 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: 15.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -503.908373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.908373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.215830 (E_RNA) where: Base-Base interactions energy: -383.499 where: short stacking energy: -138.989 Base-Backbone interact. energy: 0.865 local terms energy: -124.581936 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -515.431821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.431821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.148324 (E_RNA) where: Base-Base interactions energy: -378.324 where: short stacking energy: -148.873 Base-Backbone interact. energy: -0.784 local terms energy: -137.261545 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -426.038283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.038283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.024774 (E_RNA) where: Base-Base interactions energy: -324.973 where: short stacking energy: -123.719 Base-Backbone interact. energy: -0.157 local terms energy: -120.895269 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -35.102 Dist. restrs. and SS energy: 19.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -592.931863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.931863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.272144 (E_RNA) where: Base-Base interactions energy: -430.947 where: short stacking energy: -163.596 Base-Backbone interact. energy: -0.196 local terms energy: -162.305172 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -584.649932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.649932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.083774 (E_RNA) where: Base-Base interactions energy: -430.518 where: short stacking energy: -161.402 Base-Backbone interact. energy: -0.005 local terms energy: -155.059685 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -566.996904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.996904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.395208 (E_RNA) where: Base-Base interactions energy: -411.981 where: short stacking energy: -157.156 Base-Backbone interact. energy: 0.454 local terms energy: -155.867884 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -542.274520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.274520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.727113 (E_RNA) where: Base-Base interactions energy: -388.206 where: short stacking energy: -146.180 Base-Backbone interact. energy: 0.094 local terms energy: -154.615513 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -41.505 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: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -573.059707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.059707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.329531 (E_RNA) where: Base-Base interactions energy: -415.191 where: short stacking energy: -161.628 Base-Backbone interact. energy: -0.488 local terms energy: -157.651243 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -45.914 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: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -527.301493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.301493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.220279 (E_RNA) where: Base-Base interactions energy: -387.776 where: short stacking energy: -153.685 Base-Backbone interact. energy: 0.335 local terms energy: -151.779301 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -46.268 Dist. restrs. and SS energy: 11.919 (S_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: 61 Temperature: 1.200000 Total energy: -490.832718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.832718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.352916 (E_RNA) where: Base-Base interactions energy: -359.349 where: short stacking energy: -143.649 Base-Backbone interact. energy: -0.873 local terms energy: -135.131656 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: 4.520 (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: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -523.153930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.153930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.394490 (E_RNA) where: Base-Base interactions energy: -403.934 where: short stacking energy: -150.978 Base-Backbone interact. energy: -0.496 local terms energy: -118.964421 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -499.683709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.683709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.991449 (E_RNA) where: Base-Base interactions energy: -372.771 where: short stacking energy: -136.424 Base-Backbone interact. energy: -0.703 local terms energy: -128.518298 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -447.907337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.907337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.704340 (E_RNA) where: Base-Base interactions energy: -345.234 where: short stacking energy: -129.893 Base-Backbone interact. energy: -0.258 local terms energy: -122.212215 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 19.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -582.686930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.686930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.031588 (E_RNA) where: Base-Base interactions energy: -424.000 where: short stacking energy: -161.378 Base-Backbone interact. energy: -0.822 local terms energy: -158.209804 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -45.540 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -583.235141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.235141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.542871 (E_RNA) where: Base-Base interactions energy: -435.171 where: short stacking energy: -167.381 Base-Backbone interact. energy: -0.001 local terms energy: -148.370276 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -44.478 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: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -552.638211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.638211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.211967 (E_RNA) where: Base-Base interactions energy: -399.088 where: short stacking energy: -151.646 Base-Backbone interact. energy: 0.978 local terms energy: -155.101445 where: bonds (distance) C4'-P energy: -32.831 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -41.437 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: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -548.620595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.620595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.051922 (E_RNA) where: Base-Base interactions energy: -407.759 where: short stacking energy: -149.822 Base-Backbone interact. energy: 1.577 local terms energy: -142.870274 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -42.580 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -565.026836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.026836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.252307 (E_RNA) where: Base-Base interactions energy: -420.858 where: short stacking energy: -160.886 Base-Backbone interact. energy: -0.687 local terms energy: -143.707855 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -43.115 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -531.935584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.935584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.771203 (E_RNA) where: Base-Base interactions energy: -398.257 where: short stacking energy: -149.035 Base-Backbone interact. energy: -0.022 local terms energy: -145.680978 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -44.476 Dist. restrs. and SS energy: 11.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -524.346694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.346694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.880225 (E_RNA) where: Base-Base interactions energy: -394.104 where: short stacking energy: -150.848 Base-Backbone interact. energy: 5.166 local terms energy: -135.941966 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -479.086573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.086573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.949377 (E_RNA) where: Base-Base interactions energy: -355.506 where: short stacking energy: -136.919 Base-Backbone interact. energy: -0.706 local terms energy: -131.898484 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 7.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -500.692562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.692562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.005227 (E_RNA) where: Base-Base interactions energy: -372.828 where: short stacking energy: -137.057 Base-Backbone interact. energy: 0.213 local terms energy: -129.389947 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -468.950771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.950771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.827400 (E_RNA) where: Base-Base interactions energy: -362.848 where: short stacking energy: -142.476 Base-Backbone interact. energy: -0.341 local terms energy: -123.638367 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -40.148 Dist. restrs. and SS energy: 17.877 (S_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: 63 Temperature: 0.900000 Total energy: -585.759475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.759475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.098907 (E_RNA) where: Base-Base interactions energy: -422.874 where: short stacking energy: -157.037 Base-Backbone interact. energy: -0.271 local terms energy: -163.802003 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -602.143748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.143748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.363354 (E_RNA) where: Base-Base interactions energy: -441.799 where: short stacking energy: -170.576 Base-Backbone interact. energy: -0.001 local terms energy: -160.563502 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -553.615825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.615825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.011715 (E_RNA) where: Base-Base interactions energy: -406.140 where: short stacking energy: -154.047 Base-Backbone interact. energy: -1.293 local terms energy: -148.578499 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -42.056 Dist. restrs. and SS energy: 2.396 (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: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -572.642153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.642153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.956464 (E_RNA) where: Base-Base interactions energy: -414.959 where: short stacking energy: -157.513 Base-Backbone interact. energy: 1.378 local terms energy: -159.375536 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -44.663 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -550.918194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.918194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.227583 (E_RNA) where: Base-Base interactions energy: -408.746 where: short stacking energy: -151.427 Base-Backbone interact. energy: 0.520 local terms energy: -143.001711 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -41.776 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -522.323939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.323939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.649514 (E_RNA) where: Base-Base interactions energy: -382.817 where: short stacking energy: -139.678 Base-Backbone interact. energy: 0.685 local terms energy: -140.832364 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -524.553454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.553454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.397581 (E_RNA) where: Base-Base interactions energy: -388.129 where: short stacking energy: -148.406 Base-Backbone interact. energy: -0.593 local terms energy: -149.675341 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: 13.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -505.163861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.163861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.920157 (E_RNA) where: Base-Base interactions energy: -380.552 where: short stacking energy: -136.418 Base-Backbone interact. energy: 0.161 local terms energy: -125.528920 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -460.029047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.029047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.016665 (E_RNA) where: Base-Base interactions energy: -342.014 where: short stacking energy: -137.002 Base-Backbone interact. energy: -0.587 local terms energy: -124.545849 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 6.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -466.379221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.379221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.771200 (E_RNA) where: Base-Base interactions energy: -359.384 where: short stacking energy: -136.511 Base-Backbone interact. energy: -0.132 local terms energy: -125.254792 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 18.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -589.604956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.604956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.757130 (E_RNA) where: Base-Base interactions energy: -427.639 where: short stacking energy: -158.584 Base-Backbone interact. energy: -0.050 local terms energy: -162.068767 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -45.301 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -599.220145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.220145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.476066 (E_RNA) where: Base-Base interactions energy: -443.655 where: short stacking energy: -170.240 Base-Backbone interact. energy: -0.001 local terms energy: -155.819834 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -582.021571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.021571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.395952 (E_RNA) where: Base-Base interactions energy: -422.420 where: short stacking energy: -163.839 Base-Backbone interact. energy: -0.479 local terms energy: -159.497091 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -551.108501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.108501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.456754 (E_RNA) where: Base-Base interactions energy: -404.889 where: short stacking energy: -145.758 Base-Backbone interact. energy: -0.483 local terms energy: -146.085381 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -39.695 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -542.914286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.914286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.021282 (E_RNA) where: Base-Base interactions energy: -404.133 where: short stacking energy: -147.097 Base-Backbone interact. energy: 0.225 local terms energy: -139.112887 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -40.507 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: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -517.011238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.011238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.844629 (E_RNA) where: Base-Base interactions energy: -385.994 where: short stacking energy: -137.991 Base-Backbone interact. energy: -0.180 local terms energy: -133.670953 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -39.171 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -513.285485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.285485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.487230 (E_RNA) where: Base-Base interactions energy: -380.762 where: short stacking energy: -134.473 Base-Backbone interact. energy: 1.138 local terms energy: -135.863196 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 2.202 (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: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -510.996492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.996492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.892027 (E_RNA) where: Base-Base interactions energy: -384.226 where: short stacking energy: -151.380 Base-Backbone interact. energy: -0.009 local terms energy: -138.656870 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: 11.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -458.380669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.380669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.338687 (E_RNA) where: Base-Base interactions energy: -351.906 where: short stacking energy: -132.123 Base-Backbone interact. energy: -0.432 local terms energy: -127.000567 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 20.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -458.662555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.662555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.859742 (E_RNA) where: Base-Base interactions energy: -344.985 where: short stacking energy: -132.230 Base-Backbone interact. energy: 5.699 local terms energy: -126.573880 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: 7.197 (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: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -591.427386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.427386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.693354 (E_RNA) where: Base-Base interactions energy: -432.804 where: short stacking energy: -164.399 Base-Backbone interact. energy: -0.152 local terms energy: -158.737496 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -47.875 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: 65 Temperature: 0.950000 Total energy: -604.669002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.669002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.900112 (E_RNA) where: Base-Base interactions energy: -447.084 where: short stacking energy: -174.463 Base-Backbone interact. energy: -0.240 local terms energy: -157.576869 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -49.957 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: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -582.799458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.799458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.972831 (E_RNA) where: Base-Base interactions energy: -416.383 where: short stacking energy: -150.173 Base-Backbone interact. energy: -0.312 local terms energy: -166.277967 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -45.434 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: 65 Temperature: 1.050000 Total energy: -547.598640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.598640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.772175 (E_RNA) where: Base-Base interactions energy: -409.950 where: short stacking energy: -151.092 Base-Backbone interact. energy: 1.403 local terms energy: -140.224746 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -550.069421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.069421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.432404 (E_RNA) where: Base-Base interactions energy: -410.508 where: short stacking energy: -156.809 Base-Backbone interact. energy: -0.457 local terms energy: -139.466799 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -533.951988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.951988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.288790 (E_RNA) where: Base-Base interactions energy: -395.995 where: short stacking energy: -152.518 Base-Backbone interact. energy: 1.168 local terms energy: -140.110065 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 0.337 (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: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -531.793112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.793112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.228187 (E_RNA) where: Base-Base interactions energy: -394.367 where: short stacking energy: -151.147 Base-Backbone interact. energy: -0.436 local terms energy: -137.425150 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -41.707 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -515.384079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.384079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.078754 (E_RNA) where: Base-Base interactions energy: -396.133 where: short stacking energy: -153.459 Base-Backbone interact. energy: -0.045 local terms energy: -133.900510 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 14.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -459.024846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.024846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.804184 (E_RNA) where: Base-Base interactions energy: -345.083 where: short stacking energy: -133.387 Base-Backbone interact. energy: -0.456 local terms energy: -128.443451 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: 14.779 (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: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -442.781743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.781743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.552549 (E_RNA) where: Base-Base interactions energy: -328.075 where: short stacking energy: -122.152 Base-Backbone interact. energy: -0.010 local terms energy: -127.467787 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 12.771 (S_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: 66 Temperature: 0.900000 Total energy: -585.045209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.045209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.170886 (E_RNA) where: Base-Base interactions energy: -429.177 where: short stacking energy: -157.661 Base-Backbone interact. energy: -0.018 local terms energy: -155.976141 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -603.835812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.835812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.057237 (E_RNA) where: Base-Base interactions energy: -449.446 where: short stacking energy: -175.610 Base-Backbone interact. energy: -0.123 local terms energy: -154.487716 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -579.339559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.339559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.694992 (E_RNA) where: Base-Base interactions energy: -426.399 where: short stacking energy: -167.043 Base-Backbone interact. energy: -0.342 local terms energy: -152.953309 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -536.643630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.643630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.028131 (E_RNA) where: Base-Base interactions energy: -394.226 where: short stacking energy: -147.055 Base-Backbone interact. energy: -0.399 local terms energy: -144.403515 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -527.557853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.557853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.199972 (E_RNA) where: Base-Base interactions energy: -387.386 where: short stacking energy: -144.495 Base-Backbone interact. energy: -1.990 local terms energy: -139.824530 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -521.274828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.274828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.365835 (E_RNA) where: Base-Base interactions energy: -388.877 where: short stacking energy: -150.479 Base-Backbone interact. energy: -0.229 local terms energy: -133.260008 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -517.945348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.945348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.965281 (E_RNA) where: Base-Base interactions energy: -378.736 where: short stacking energy: -134.347 Base-Backbone interact. energy: -1.001 local terms energy: -139.228034 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: 1.020 (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: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -508.552811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.552811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.083648 (E_RNA) where: Base-Base interactions energy: -382.915 where: short stacking energy: -148.774 Base-Backbone interact. energy: -0.166 local terms energy: -140.002765 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -43.415 Dist. restrs. and SS energy: 14.531 (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: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -472.603203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.603203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.570364 (E_RNA) where: Base-Base interactions energy: -360.550 where: short stacking energy: -140.396 Base-Backbone interact. energy: -0.003 local terms energy: -126.017774 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 13.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -450.410374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.410374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.515108 (E_RNA) where: Base-Base interactions energy: -333.252 where: short stacking energy: -127.068 Base-Backbone interact. energy: -0.649 local terms energy: -123.615025 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 7.105 (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: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -582.820301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.820301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.210200 (E_RNA) where: Base-Base interactions energy: -428.116 where: short stacking energy: -163.343 Base-Backbone interact. energy: -0.022 local terms energy: -155.072855 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -47.063 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: 2, replica: 3 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -596.022434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.022434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.596465 (E_RNA) where: Base-Base interactions energy: -431.461 where: short stacking energy: -167.407 Base-Backbone interact. energy: -0.000 local terms energy: -165.134650 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -584.587130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.587130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.147755 (E_RNA) where: Base-Base interactions energy: -425.036 where: short stacking energy: -163.518 Base-Backbone interact. energy: -0.265 local terms energy: -159.846461 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -546.021024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.021024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.516925 (E_RNA) where: Base-Base interactions energy: -395.925 where: short stacking energy: -136.623 Base-Backbone interact. energy: -0.452 local terms energy: -151.418662 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -42.693 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -531.667033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.667033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.480641 (E_RNA) where: Base-Base interactions energy: -395.066 where: short stacking energy: -148.049 Base-Backbone interact. energy: 1.150 local terms energy: -140.564603 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 2.814 (S_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: -517.793981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.793981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.938110 (E_RNA) where: Base-Base interactions energy: -382.660 where: short stacking energy: -142.782 Base-Backbone interact. energy: 0.026 local terms energy: -136.303748 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -39.222 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: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -505.273879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.273879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.254504 (E_RNA) where: Base-Base interactions energy: -381.150 where: short stacking energy: -144.039 Base-Backbone interact. energy: -2.209 local terms energy: -123.896064 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -517.532808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.532808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.935609 (E_RNA) where: Base-Base interactions energy: -395.028 where: short stacking energy: -154.559 Base-Backbone interact. energy: -0.007 local terms energy: -136.900450 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 14.403 (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: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -455.719337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.719337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.235166 (E_RNA) where: Base-Base interactions energy: -343.754 where: short stacking energy: -127.640 Base-Backbone interact. energy: -0.085 local terms energy: -125.396349 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -40.197 Dist. restrs. and SS energy: 13.516 (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: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -443.438696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.438696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.240907 (E_RNA) where: Base-Base interactions energy: -330.290 where: short stacking energy: -130.284 Base-Backbone interact. energy: -0.597 local terms energy: -128.353524 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -37.560 Dist. restrs. and SS energy: 15.802 (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: 68 Temperature: 0.900000 Total energy: -606.702362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.702362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.790630 (E_RNA) where: Base-Base interactions energy: -435.770 where: short stacking energy: -172.662 Base-Backbone interact. energy: -0.243 local terms energy: -170.777936 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -50.778 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: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -586.564878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.564878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.932815 (E_RNA) where: Base-Base interactions energy: -427.038 where: short stacking energy: -161.650 Base-Backbone interact. energy: -0.123 local terms energy: -159.771343 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -48.002 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: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -549.673388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.673388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.997439 (E_RNA) where: Base-Base interactions energy: -405.299 where: short stacking energy: -151.482 Base-Backbone interact. energy: 0.193 local terms energy: -144.891232 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -42.160 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: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -574.759624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.759624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.295074 (E_RNA) where: Base-Base interactions energy: -421.657 where: short stacking energy: -159.462 Base-Backbone interact. energy: -0.122 local terms energy: -153.516170 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -47.351 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: 5, replica: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -532.742882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.742882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.994181 (E_RNA) where: Base-Base interactions energy: -395.751 where: short stacking energy: -148.632 Base-Backbone interact. energy: 0.835 local terms energy: -138.077366 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -38.146 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: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -527.214593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.214593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.012221 (E_RNA) where: Base-Base interactions energy: -384.886 where: short stacking energy: -142.385 Base-Backbone interact. energy: 0.982 local terms energy: -145.108160 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -516.056986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.056986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.448166 (E_RNA) where: Base-Base interactions energy: -389.765 where: short stacking energy: -157.067 Base-Backbone interact. energy: -0.009 local terms energy: -141.644026 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 14.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -496.611617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.611617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.660677 (E_RNA) where: Base-Base interactions energy: -359.149 where: short stacking energy: -138.713 Base-Backbone interact. energy: -0.396 local terms energy: -139.115191 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -38.274 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -454.820955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.820955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.744733 (E_RNA) where: Base-Base interactions energy: -349.212 where: short stacking energy: -131.318 Base-Backbone interact. energy: -0.467 local terms energy: -114.683796 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 7.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -435.171146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.171146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.556217 (E_RNA) where: Base-Base interactions energy: -324.613 where: short stacking energy: -117.759 Base-Backbone interact. energy: -0.242 local terms energy: -127.701885 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -35.827 Dist. restrs. and SS energy: 17.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -607.114946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.114946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.135360 (E_RNA) where: Base-Base interactions energy: -439.692 where: short stacking energy: -169.877 Base-Backbone interact. energy: 0.714 local terms energy: -168.157371 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -559.382733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.382733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.755981 (E_RNA) where: Base-Base interactions energy: -407.656 where: short stacking energy: -151.138 Base-Backbone interact. energy: -0.628 local terms energy: -151.471303 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -42.659 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -593.744562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.744562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.252217 (E_RNA) where: Base-Base interactions energy: -436.808 where: short stacking energy: -167.225 Base-Backbone interact. energy: -0.123 local terms energy: -157.321089 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -49.002 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: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -560.506733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.506733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.946129 (E_RNA) where: Base-Base interactions energy: -407.109 where: short stacking energy: -157.135 Base-Backbone interact. energy: -0.502 local terms energy: -153.335145 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -46.929 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: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -543.106641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.106641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.533320 (E_RNA) where: Base-Base interactions energy: -393.291 where: short stacking energy: -143.746 Base-Backbone interact. energy: -0.468 local terms energy: -149.774795 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -41.557 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -523.364288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.364288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.953527 (E_RNA) where: Base-Base interactions energy: -400.971 where: short stacking energy: -155.808 Base-Backbone interact. energy: -0.290 local terms energy: -136.004125 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -45.149 Dist. restrs. and SS energy: 12.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -524.864877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.864877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.106659 (E_RNA) where: Base-Base interactions energy: -386.615 where: short stacking energy: -147.004 Base-Backbone interact. energy: 0.041 local terms energy: -141.916552 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -37.935 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -497.831547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.831547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.851416 (E_RNA) where: Base-Base interactions energy: -373.156 where: short stacking energy: -135.736 Base-Backbone interact. energy: -0.167 local terms energy: -125.527951 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -468.289370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.289370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.224920 (E_RNA) where: Base-Base interactions energy: -360.801 where: short stacking energy: -143.739 Base-Backbone interact. energy: -0.283 local terms energy: -117.381083 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 9.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -466.672398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.672398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.498952 (E_RNA) where: Base-Base interactions energy: -349.578 where: short stacking energy: -137.789 Base-Backbone interact. energy: -0.053 local terms energy: -130.868000 where: bonds (distance) C4'-P energy: -32.005 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 13.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -613.299425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.299425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.442508 (E_RNA) where: Base-Base interactions energy: -447.917 where: short stacking energy: -174.059 Base-Backbone interact. energy: 0.535 local terms energy: -166.059976 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -561.887880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.887880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.449212 (E_RNA) where: Base-Base interactions energy: -413.723 where: short stacking energy: -156.038 Base-Backbone interact. energy: -0.616 local terms energy: -148.109889 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -41.729 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: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -595.353018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.353018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.555227 (E_RNA) where: Base-Base interactions energy: -432.763 where: short stacking energy: -163.324 Base-Backbone interact. energy: -0.289 local terms energy: -162.502306 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -48.521 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: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -568.784272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.784272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.090625 (E_RNA) where: Base-Base interactions energy: -421.687 where: short stacking energy: -164.341 Base-Backbone interact. energy: 0.842 local terms energy: -148.246454 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -46.332 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: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -541.335015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.335015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.146608 (E_RNA) where: Base-Base interactions energy: -392.026 where: short stacking energy: -143.453 Base-Backbone interact. energy: 0.623 local terms energy: -150.743838 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -40.074 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: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -514.407923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.407923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.621182 (E_RNA) where: Base-Base interactions energy: -381.186 where: short stacking energy: -148.913 Base-Backbone interact. energy: -0.126 local terms energy: -149.162687 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: 13.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.853 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -515.486910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.486910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.048173 (E_RNA) where: Base-Base interactions energy: -379.047 where: short stacking energy: -143.648 Base-Backbone interact. energy: 0.819 local terms energy: -142.489220 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.668 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -504.558836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.558836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.496681 (E_RNA) where: Base-Base interactions energy: -374.963 where: short stacking energy: -138.273 Base-Backbone interact. energy: 0.042 local terms energy: -130.575505 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -457.184544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.184544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.650728 (E_RNA) where: Base-Base interactions energy: -341.009 where: short stacking energy: -140.385 Base-Backbone interact. energy: -0.103 local terms energy: -129.538900 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 13.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -450.089660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.089660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.173900 (E_RNA) where: Base-Base interactions energy: -334.616 where: short stacking energy: -123.987 Base-Backbone interact. energy: -0.782 local terms energy: -119.776273 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 5.084 (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: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -611.718003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.718003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.985683 (E_RNA) where: Base-Base interactions energy: -439.641 where: short stacking energy: -170.042 Base-Backbone interact. energy: -0.001 local terms energy: -172.343318 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -50.575 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: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -602.045115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.045115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.310478 (E_RNA) where: Base-Base interactions energy: -440.795 where: short stacking energy: -171.750 Base-Backbone interact. energy: -0.003 local terms energy: -161.513299 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -48.478 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: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -551.974231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.974231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.643718 (E_RNA) where: Base-Base interactions energy: -410.062 where: short stacking energy: -159.717 Base-Backbone interact. energy: 0.653 local terms energy: -144.234924 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -574.728655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.728655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.864860 (E_RNA) where: Base-Base interactions energy: -424.934 where: short stacking energy: -159.544 Base-Backbone interact. energy: -0.125 local terms energy: -149.805880 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -45.988 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -527.285071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.285071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.813772 (E_RNA) where: Base-Base interactions energy: -385.091 where: short stacking energy: -142.598 Base-Backbone interact. energy: 0.482 local terms energy: -143.204559 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -41.787 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -512.863424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.863424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.277571 (E_RNA) where: Base-Base interactions energy: -378.461 where: short stacking energy: -138.016 Base-Backbone interact. energy: -0.677 local terms energy: -135.140135 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -500.030979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.030979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.122275 (E_RNA) where: Base-Base interactions energy: -379.484 where: short stacking energy: -150.406 Base-Backbone interact. energy: -0.320 local terms energy: -134.184530 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -46.480 Dist. restrs. and SS energy: 13.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -512.887008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.887008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.504032 (E_RNA) where: Base-Base interactions energy: -382.047 where: short stacking energy: -141.406 Base-Backbone interact. energy: 2.008 local terms energy: -134.464983 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -462.516676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.516676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.986103 (E_RNA) where: Base-Base interactions energy: -334.603 where: short stacking energy: -127.891 Base-Backbone interact. energy: -0.161 local terms energy: -137.507200 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 9.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -471.684384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.684384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.915001 (E_RNA) where: Base-Base interactions energy: -356.502 where: short stacking energy: -139.228 Base-Backbone interact. energy: -0.328 local terms energy: -119.084256 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 4.231 (S_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: -604.974750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.974750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.272233 (E_RNA) where: Base-Base interactions energy: -435.921 where: short stacking energy: -165.495 Base-Backbone interact. energy: -0.004 local terms energy: -169.348109 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -604.768854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.768854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.403559 (E_RNA) where: Base-Base interactions energy: -440.701 where: short stacking energy: -171.446 Base-Backbone interact. energy: -0.042 local terms energy: -164.660193 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -576.193671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.193671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.291363 (E_RNA) where: Base-Base interactions energy: -429.088 where: short stacking energy: -163.417 Base-Backbone interact. energy: -0.045 local terms energy: -147.158284 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -46.621 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: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -535.782535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.782535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.949594 (E_RNA) where: Base-Base interactions energy: -390.756 where: short stacking energy: -141.125 Base-Backbone interact. energy: -0.705 local terms energy: -147.487848 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -535.151203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.151203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.896388 (E_RNA) where: Base-Base interactions energy: -393.743 where: short stacking energy: -149.495 Base-Backbone interact. energy: 0.187 local terms energy: -142.340212 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -519.821287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.821287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.297790 (E_RNA) where: Base-Base interactions energy: -380.210 where: short stacking energy: -139.366 Base-Backbone interact. energy: -0.447 local terms energy: -140.640469 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -540.312261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.312261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.323123 (E_RNA) where: Base-Base interactions energy: -399.660 where: short stacking energy: -147.219 Base-Backbone interact. energy: 0.104 local terms energy: -141.767221 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -492.789946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.789946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.291594 (E_RNA) where: Base-Base interactions energy: -374.312 where: short stacking energy: -141.679 Base-Backbone interact. energy: -0.001 local terms energy: -134.681307 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -44.223 Dist. restrs. and SS energy: 12.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.702 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -463.125439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.125439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.609648 (E_RNA) where: Base-Base interactions energy: -346.249 where: short stacking energy: -133.084 Base-Backbone interact. energy: -0.310 local terms energy: -130.382943 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -33.888 Dist. restrs. and SS energy: 13.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -463.113179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.113179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.041753 (E_RNA) where: Base-Base interactions energy: -342.681 where: short stacking energy: -135.814 Base-Backbone interact. energy: -0.463 local terms energy: -124.897818 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 4.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -612.636928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.636928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.920534 (E_RNA) where: Base-Base interactions energy: -446.416 where: short stacking energy: -174.199 Base-Backbone interact. energy: -0.001 local terms energy: -166.503847 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -49.670 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: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -606.995410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.995410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.620832 (E_RNA) where: Base-Base interactions energy: -442.831 where: short stacking energy: -174.398 Base-Backbone interact. energy: -0.001 local terms energy: -164.789060 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -51.492 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: 3, replica: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -587.932552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.932552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.193999 (E_RNA) where: Base-Base interactions energy: -423.148 where: short stacking energy: -162.941 Base-Backbone interact. energy: -0.006 local terms energy: -165.040213 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -49.848 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: 73 Temperature: 1.050000 Total energy: -549.598232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.598232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.523222 (E_RNA) where: Base-Base interactions energy: -404.670 where: short stacking energy: -150.522 Base-Backbone interact. energy: -0.443 local terms energy: -145.410180 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -42.817 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -538.265175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.265175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.515414 (E_RNA) where: Base-Base interactions energy: -384.504 where: short stacking energy: -142.995 Base-Backbone interact. energy: -0.717 local terms energy: -153.294218 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -38.787 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: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -531.608566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.608566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.285246 (E_RNA) where: Base-Base interactions energy: -385.001 where: short stacking energy: -142.587 Base-Backbone interact. energy: -1.226 local terms energy: -146.057936 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -40.853 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -521.391764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.391764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.965462 (E_RNA) where: Base-Base interactions energy: -387.209 where: short stacking energy: -152.512 Base-Backbone interact. energy: 0.717 local terms energy: -137.473290 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -495.019467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.019467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.611370 (E_RNA) where: Base-Base interactions energy: -367.676 where: short stacking energy: -141.449 Base-Backbone interact. energy: -0.332 local terms energy: -142.876070 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -42.719 Dist. restrs. and SS energy: 12.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.273 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -465.633671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.633671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.629540 (E_RNA) where: Base-Base interactions energy: -351.609 where: short stacking energy: -132.000 Base-Backbone interact. energy: 0.213 local terms energy: -124.233491 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -35.292 Dist. restrs. and SS energy: 9.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -471.684077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.684077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.928075 (E_RNA) where: Base-Base interactions energy: -359.516 where: short stacking energy: -134.656 Base-Backbone interact. energy: -0.569 local terms energy: -120.568095 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: 5.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.724 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -605.129011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.129011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.450000 (E_RNA) where: Base-Base interactions energy: -438.860 where: short stacking energy: -168.811 Base-Backbone interact. energy: -0.257 local terms energy: -166.332846 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -49.743 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: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -600.182642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.182642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.336793 (E_RNA) where: Base-Base interactions energy: -441.781 where: short stacking energy: -172.357 Base-Backbone interact. energy: -0.000 local terms energy: -158.555426 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -48.271 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: 74 Temperature: 1.000000 Total energy: -590.896586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.896586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.241196 (E_RNA) where: Base-Base interactions energy: -437.947 where: short stacking energy: -168.762 Base-Backbone interact. energy: -0.001 local terms energy: -153.293014 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -546.031079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.031079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.996730 (E_RNA) where: Base-Base interactions energy: -403.611 where: short stacking energy: -147.241 Base-Backbone interact. energy: -0.466 local terms energy: -143.920043 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -43.301 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -534.985669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.985669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.970172 (E_RNA) where: Base-Base interactions energy: -380.560 where: short stacking energy: -136.996 Base-Backbone interact. energy: -1.059 local terms energy: -154.350509 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -41.289 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -525.840886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.840886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.972242 (E_RNA) where: Base-Base interactions energy: -392.365 where: short stacking energy: -149.861 Base-Backbone interact. energy: 8.012 local terms energy: -142.619493 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -498.071987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.071987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.527686 (E_RNA) where: Base-Base interactions energy: -384.583 where: short stacking energy: -148.858 Base-Backbone interact. energy: -0.288 local terms energy: -134.773554 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -43.205 Dist. restrs. and SS energy: 14.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.116 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -510.108363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.108363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.420998 (E_RNA) where: Base-Base interactions energy: -374.225 where: short stacking energy: -141.246 Base-Backbone interact. energy: 1.707 local terms energy: -141.492522 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -481.999022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.999022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.712469 (E_RNA) where: Base-Base interactions energy: -360.271 where: short stacking energy: -126.022 Base-Backbone interact. energy: -0.567 local terms energy: -127.892323 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 5.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -470.133227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.133227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.110289 (E_RNA) where: Base-Base interactions energy: -349.703 where: short stacking energy: -136.054 Base-Backbone interact. energy: 6.999 local terms energy: -142.406007 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 14.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -610.903228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.903228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.022724 (E_RNA) where: Base-Base interactions energy: -445.836 where: short stacking energy: -173.193 Base-Backbone interact. energy: -0.004 local terms energy: -165.182649 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -597.327639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.327639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.824580 (E_RNA) where: Base-Base interactions energy: -440.014 where: short stacking energy: -169.437 Base-Backbone interact. energy: -0.414 local terms energy: -157.396974 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -49.029 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: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -594.402857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.402857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.582980 (E_RNA) where: Base-Base interactions energy: -441.914 where: short stacking energy: -170.671 Base-Backbone interact. energy: -0.001 local terms energy: -153.320820 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -538.052885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.052885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.425130 (E_RNA) where: Base-Base interactions energy: -403.351 where: short stacking energy: -151.210 Base-Backbone interact. energy: 0.096 local terms energy: -135.170171 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -537.914758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.914758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.665940 (E_RNA) where: Base-Base interactions energy: -397.132 where: short stacking energy: -141.975 Base-Backbone interact. energy: -0.615 local terms energy: -140.919212 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -512.266005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.266005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.624764 (E_RNA) where: Base-Base interactions energy: -387.775 where: short stacking energy: -154.668 Base-Backbone interact. energy: 0.132 local terms energy: -141.204455 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -42.871 Dist. restrs. and SS energy: 11.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.223 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -518.765944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.765944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.745918 (E_RNA) where: Base-Base interactions energy: -370.683 where: short stacking energy: -140.191 Base-Backbone interact. energy: -0.004 local terms energy: -149.058619 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -477.653614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.653614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.451350 (E_RNA) where: Base-Base interactions energy: -353.438 where: short stacking energy: -128.425 Base-Backbone interact. energy: -0.721 local terms energy: -129.291889 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: 5.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -502.418127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.418127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.783369 (E_RNA) where: Base-Base interactions energy: -374.745 where: short stacking energy: -143.050 Base-Backbone interact. energy: 0.491 local terms energy: -130.881467 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -40.891 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -457.798955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.798955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.582865 (E_RNA) where: Base-Base interactions energy: -351.389 where: short stacking energy: -142.229 Base-Backbone interact. energy: 0.237 local terms energy: -121.430132 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 14.784 (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: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -628.668939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.668939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.841275 (E_RNA) where: Base-Base interactions energy: -451.898 where: short stacking energy: -171.870 Base-Backbone interact. energy: -0.124 local terms energy: -176.819485 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -53.085 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: 76 Temperature: 0.950000 Total energy: -602.622723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.622723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.832242 (E_RNA) where: Base-Base interactions energy: -439.045 where: short stacking energy: -169.067 Base-Backbone interact. energy: -0.000 local terms energy: -163.786872 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -551.721754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.721754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.249513 (E_RNA) where: Base-Base interactions energy: -403.471 where: short stacking energy: -155.678 Base-Backbone interact. energy: -0.388 local terms energy: -148.390616 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -42.847 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -597.515965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.515965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.843514 (E_RNA) where: Base-Base interactions energy: -431.247 where: short stacking energy: -168.282 Base-Backbone interact. energy: -0.327 local terms energy: -166.269664 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -52.730 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -532.276392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.276392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.170683 (E_RNA) where: Base-Base interactions energy: -381.120 where: short stacking energy: -146.711 Base-Backbone interact. energy: 0.084 local terms energy: -152.134224 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -513.820433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.820433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.524233 (E_RNA) where: Base-Base interactions energy: -387.812 where: short stacking energy: -149.282 Base-Backbone interact. energy: 0.412 local terms energy: -142.260876 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 10.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.137 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -524.427859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.427859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.834666 (E_RNA) where: Base-Base interactions energy: -384.848 where: short stacking energy: -141.988 Base-Backbone interact. energy: 5.293 local terms energy: -145.279444 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -473.646475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.646475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.339179 (E_RNA) where: Base-Base interactions energy: -356.600 where: short stacking energy: -138.395 Base-Backbone interact. energy: -0.496 local terms energy: -121.242557 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 4.693 (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: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -446.471240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.471240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.331797 (E_RNA) where: Base-Base interactions energy: -347.292 where: short stacking energy: -126.234 Base-Backbone interact. energy: -0.637 local terms energy: -113.402391 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: 14.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -481.691556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.691556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.913644 (E_RNA) where: Base-Base interactions energy: -361.959 where: short stacking energy: -129.617 Base-Backbone interact. energy: 1.024 local terms energy: -123.638287 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -612.970271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.970271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.284193 (E_RNA) where: Base-Base interactions energy: -440.663 where: short stacking energy: -168.063 Base-Backbone interact. energy: -0.001 local terms energy: -172.620127 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -50.600 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: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -592.809371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.809371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.015620 (E_RNA) where: Base-Base interactions energy: -435.650 where: short stacking energy: -169.940 Base-Backbone interact. energy: -0.003 local terms energy: -157.363258 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -553.188777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.188777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.441888 (E_RNA) where: Base-Base interactions energy: -401.702 where: short stacking energy: -149.077 Base-Backbone interact. energy: 2.144 local terms energy: -153.883710 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -41.769 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -589.405836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.405836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.643316 (E_RNA) where: Base-Base interactions energy: -423.652 where: short stacking energy: -160.804 Base-Backbone interact. energy: -0.002 local terms energy: -165.989244 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -544.230972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.230972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.314556 (E_RNA) where: Base-Base interactions energy: -395.688 where: short stacking energy: -147.617 Base-Backbone interact. energy: 0.905 local terms energy: -150.531042 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -40.235 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -523.858047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.858047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.260087 (E_RNA) where: Base-Base interactions energy: -387.974 where: short stacking energy: -143.103 Base-Backbone interact. energy: -0.327 local terms energy: -136.959498 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -38.937 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: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -490.060128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.060128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.645988 (E_RNA) where: Base-Base interactions energy: -384.887 where: short stacking energy: -150.530 Base-Backbone interact. energy: -0.031 local terms energy: -117.034038 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 10.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -491.342630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.342630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.865835 (E_RNA) where: Base-Base interactions energy: -373.412 where: short stacking energy: -139.900 Base-Backbone interact. energy: -0.485 local terms energy: -120.968240 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -38.459 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: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -452.329810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.329810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.300737 (E_RNA) where: Base-Base interactions energy: -344.006 where: short stacking energy: -130.150 Base-Backbone interact. energy: 1.474 local terms energy: -123.977904 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -34.801 Dist. restrs. and SS energy: 13.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -476.786774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.786774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.846093 (E_RNA) where: Base-Base interactions energy: -361.694 where: short stacking energy: -134.098 Base-Backbone interact. energy: -0.257 local terms energy: -120.973918 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -34.527 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.079 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -619.925969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.925969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.110695 (E_RNA) where: Base-Base interactions energy: -443.194 where: short stacking energy: -175.998 Base-Backbone interact. energy: -0.002 local terms energy: -176.913893 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -594.862428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.862428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.901510 (E_RNA) where: Base-Base interactions energy: -442.041 where: short stacking energy: -172.284 Base-Backbone interact. energy: -0.003 local terms energy: -152.857943 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -49.860 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: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -590.634674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.634674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.778873 (E_RNA) where: Base-Base interactions energy: -433.931 where: short stacking energy: -164.489 Base-Backbone interact. energy: -0.004 local terms energy: -156.844388 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -547.746399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.746399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.434910 (E_RNA) where: Base-Base interactions energy: -399.301 where: short stacking energy: -151.377 Base-Backbone interact. energy: 0.132 local terms energy: -149.266030 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -541.194652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.194652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.876018 (E_RNA) where: Base-Base interactions energy: -398.559 where: short stacking energy: -147.741 Base-Backbone interact. energy: -0.486 local terms energy: -142.830785 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -40.706 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: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -524.785268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.785268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.720769 (E_RNA) where: Base-Base interactions energy: -397.806 where: short stacking energy: -148.626 Base-Backbone interact. energy: 0.815 local terms energy: -128.729538 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -495.012637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.012637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.061906 (E_RNA) where: Base-Base interactions energy: -368.356 where: short stacking energy: -135.648 Base-Backbone interact. energy: -0.645 local terms energy: -127.060453 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -41.178 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -500.721013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.721013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.587790 (E_RNA) where: Base-Base interactions energy: -379.033 where: short stacking energy: -148.387 Base-Backbone interact. energy: -0.140 local terms energy: -132.414706 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -42.283 Dist. restrs. and SS energy: 10.867 (S_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: 78 Temperature: 1.300000 Total energy: -487.695995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.695995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.279512 (E_RNA) where: Base-Base interactions energy: -363.225 where: short stacking energy: -139.670 Base-Backbone interact. energy: -0.763 local terms energy: -125.290977 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -39.000 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -442.536839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.536839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.507669 (E_RNA) where: Base-Base interactions energy: -328.081 where: short stacking energy: -122.373 Base-Backbone interact. energy: -0.003 local terms energy: -127.422898 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -34.312 Dist. restrs. and SS energy: 12.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -618.791762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.791762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.864366 (E_RNA) where: Base-Base interactions energy: -446.294 where: short stacking energy: -173.611 Base-Backbone interact. energy: -0.000 local terms energy: -172.569559 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -601.122237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.122237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.286081 (E_RNA) where: Base-Base interactions energy: -434.031 where: short stacking energy: -172.725 Base-Backbone interact. energy: -0.004 local terms energy: -167.251129 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -50.028 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: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -599.503512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.503512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.694751 (E_RNA) where: Base-Base interactions energy: -434.465 where: short stacking energy: -167.735 Base-Backbone interact. energy: -0.002 local terms energy: -165.227535 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -50.664 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: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -542.393047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.393047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.114633 (E_RNA) where: Base-Base interactions energy: -396.384 where: short stacking energy: -151.287 Base-Backbone interact. energy: -1.582 local terms energy: -145.149180 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -39.038 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: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -534.462195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.462195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.843996 (E_RNA) where: Base-Base interactions energy: -396.457 where: short stacking energy: -152.322 Base-Backbone interact. energy: -0.853 local terms energy: -137.534070 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -39.471 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: 79 Temperature: 1.150000 Total energy: -495.696918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.696918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.858166 (E_RNA) where: Base-Base interactions energy: -361.482 where: short stacking energy: -128.318 Base-Backbone interact. energy: -0.851 local terms energy: -137.525753 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 4.161 (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: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -502.256605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.256605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.439450 (E_RNA) where: Base-Base interactions energy: -375.670 where: short stacking energy: -143.438 Base-Backbone interact. energy: 1.892 local terms energy: -132.661486 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -499.129951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.129951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.684317 (E_RNA) where: Base-Base interactions energy: -373.139 where: short stacking energy: -137.318 Base-Backbone interact. energy: -0.181 local terms energy: -126.363521 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -38.066 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: 79 Temperature: 1.300000 Total energy: -479.431937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.431937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.182143 (E_RNA) where: Base-Base interactions energy: -355.343 where: short stacking energy: -132.189 Base-Backbone interact. energy: -0.748 local terms energy: -132.090931 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -34.147 Dist. restrs. and SS energy: 8.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -452.015664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.015664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.472477 (E_RNA) where: Base-Base interactions energy: -340.917 where: short stacking energy: -127.263 Base-Backbone interact. energy: 0.443 local terms energy: -125.998410 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 14.457 (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: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -601.608671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.608671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.885718 (E_RNA) where: Base-Base interactions energy: -436.387 where: short stacking energy: -165.512 Base-Backbone interact. energy: 0.015 local terms energy: -165.513446 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -50.807 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: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -611.321331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.321331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.590239 (E_RNA) where: Base-Base interactions energy: -443.531 where: short stacking energy: -173.173 Base-Backbone interact. energy: -0.043 local terms energy: -168.016260 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -600.563084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.563084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.954592 (E_RNA) where: Base-Base interactions energy: -433.384 where: short stacking energy: -167.718 Base-Backbone interact. energy: -0.046 local terms energy: -167.525317 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -545.763432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.763432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.500330 (E_RNA) where: Base-Base interactions energy: -407.132 where: short stacking energy: -154.190 Base-Backbone interact. energy: -0.367 local terms energy: -139.001577 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -38.602 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: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -510.056261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.056261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.670347 (E_RNA) where: Base-Base interactions energy: -364.299 where: short stacking energy: -138.868 Base-Backbone interact. energy: -0.799 local terms energy: -149.572814 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 4.614 (S_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: 80 Temperature: 1.150000 Total energy: -530.590077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.590077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.051199 (E_RNA) where: Base-Base interactions energy: -396.793 where: short stacking energy: -145.133 Base-Backbone interact. energy: -0.329 local terms energy: -133.929692 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -40.870 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -495.893166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.893166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.708382 (E_RNA) where: Base-Base interactions energy: -368.485 where: short stacking energy: -131.218 Base-Backbone interact. energy: 2.469 local terms energy: -134.691977 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -511.038030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.038030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.778024 (E_RNA) where: Base-Base interactions energy: -371.503 where: short stacking energy: -135.940 Base-Backbone interact. energy: -0.826 local terms energy: -142.448855 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 3.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -465.274947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.274947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.797542 (E_RNA) where: Base-Base interactions energy: -357.840 where: short stacking energy: -137.125 Base-Backbone interact. energy: -1.953 local terms energy: -118.005043 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 12.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -462.168694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.168694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.573708 (E_RNA) where: Base-Base interactions energy: -351.079 where: short stacking energy: -132.994 Base-Backbone interact. energy: -0.046 local terms energy: -120.448953 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -40.271 Dist. restrs. and SS energy: 9.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -596.547119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.547119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.007476 (E_RNA) where: Base-Base interactions energy: -434.205 where: short stacking energy: -166.409 Base-Backbone interact. energy: -0.001 local terms energy: -162.801698 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -49.595 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: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -606.859002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.859002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.968994 (E_RNA) where: Base-Base interactions energy: -435.498 where: short stacking energy: -164.888 Base-Backbone interact. energy: -0.000 local terms energy: -171.470571 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -50.960 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: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -602.542873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.542873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.953096 (E_RNA) where: Base-Base interactions energy: -444.163 where: short stacking energy: -173.932 Base-Backbone interact. energy: -0.001 local terms energy: -158.789367 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -548.575673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.575673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.911650 (E_RNA) where: Base-Base interactions energy: -413.759 where: short stacking energy: -152.964 Base-Backbone interact. energy: -0.313 local terms energy: -134.839657 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -42.549 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -525.566818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.566818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.177382 (E_RNA) where: Base-Base interactions energy: -389.075 where: short stacking energy: -153.365 Base-Backbone interact. energy: 2.890 local terms energy: -142.992013 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -42.519 Dist. restrs. and SS energy: 3.611 (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: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -538.287491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.287491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.072806 (E_RNA) where: Base-Base interactions energy: -417.040 where: short stacking energy: -145.626 Base-Backbone interact. energy: 6.088 local terms energy: -128.120971 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -520.015901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.015901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.705806 (E_RNA) where: Base-Base interactions energy: -390.131 where: short stacking energy: -148.261 Base-Backbone interact. energy: 2.183 local terms energy: -133.757500 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -482.262764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.262764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.953657 (E_RNA) where: Base-Base interactions energy: -350.068 where: short stacking energy: -138.260 Base-Backbone interact. energy: -0.827 local terms energy: -143.058316 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 11.691 (S_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: 81 Temperature: 1.300000 Total energy: -512.814213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.814213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.214080 (E_RNA) where: Base-Base interactions energy: -383.811 where: short stacking energy: -139.982 Base-Backbone interact. energy: 1.904 local terms energy: -131.307031 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -40.505 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -458.128853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.128853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.301548 (E_RNA) where: Base-Base interactions energy: -341.465 where: short stacking energy: -128.195 Base-Backbone interact. energy: 0.667 local terms energy: -127.502858 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 10.173 (S_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: 82 Temperature: 0.900000 Total energy: -612.193349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.193349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.434555 (E_RNA) where: Base-Base interactions energy: -450.340 where: short stacking energy: -177.356 Base-Backbone interact. energy: -0.001 local terms energy: -162.093789 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -590.203079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.203079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.576484 (E_RNA) where: Base-Base interactions energy: -433.984 where: short stacking energy: -170.119 Base-Backbone interact. energy: 1.210 local terms energy: -157.802310 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -602.339529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.339529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.382386 (E_RNA) where: Base-Base interactions energy: -440.107 where: short stacking energy: -169.384 Base-Backbone interact. energy: -0.006 local terms energy: -162.269183 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -551.522811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.522811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.800327 (E_RNA) where: Base-Base interactions energy: -417.121 where: short stacking energy: -150.938 Base-Backbone interact. energy: -0.167 local terms energy: -134.512376 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -38.983 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: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -535.029147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.029147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.274779 (E_RNA) where: Base-Base interactions energy: -400.903 where: short stacking energy: -148.048 Base-Backbone interact. energy: 1.331 local terms energy: -135.703078 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -41.438 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: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -505.963030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.963030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.921940 (E_RNA) where: Base-Base interactions energy: -373.168 where: short stacking energy: -138.952 Base-Backbone interact. energy: -0.414 local terms energy: -139.339735 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -40.930 Dist. restrs. and SS energy: 6.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -491.589810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.589810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.892732 (E_RNA) where: Base-Base interactions energy: -361.318 where: short stacking energy: -141.944 Base-Backbone interact. energy: 0.401 local terms energy: -143.975125 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 13.303 (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: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -519.016327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.016327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.833208 (E_RNA) where: Base-Base interactions energy: -388.747 where: short stacking energy: -141.456 Base-Backbone interact. energy: 0.914 local terms energy: -132.089833 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -497.943027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.943027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.431086 (E_RNA) where: Base-Base interactions energy: -377.970 where: short stacking energy: -136.501 Base-Backbone interact. energy: -0.270 local terms energy: -120.191452 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -463.790168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.790168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.170316 (E_RNA) where: Base-Base interactions energy: -342.724 where: short stacking energy: -132.673 Base-Backbone interact. energy: -0.009 local terms energy: -130.437888 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 9.380 (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: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -605.691710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.691710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.855976 (E_RNA) where: Base-Base interactions energy: -447.531 where: short stacking energy: -172.063 Base-Backbone interact. energy: -0.280 local terms energy: -158.044395 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -598.218573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.218573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.681738 (E_RNA) where: Base-Base interactions energy: -433.608 where: short stacking energy: -170.091 Base-Backbone interact. energy: -0.001 local terms energy: -165.073263 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -597.535845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.535845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.677134 (E_RNA) where: Base-Base interactions energy: -437.761 where: short stacking energy: -169.259 Base-Backbone interact. energy: -0.015 local terms energy: -159.901657 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -49.315 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: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -551.968682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.968682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.569642 (E_RNA) where: Base-Base interactions energy: -403.054 where: short stacking energy: -154.551 Base-Backbone interact. energy: -0.437 local terms energy: -149.078284 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -40.608 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: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -538.890274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.890274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.134512 (E_RNA) where: Base-Base interactions energy: -406.449 where: short stacking energy: -153.007 Base-Backbone interact. energy: 4.048 local terms energy: -136.734110 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -39.684 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: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -505.132165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.132165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.686622 (E_RNA) where: Base-Base interactions energy: -381.699 where: short stacking energy: -141.908 Base-Backbone interact. energy: -0.341 local terms energy: -126.646261 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -491.080121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.080121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.806710 (E_RNA) where: Base-Base interactions energy: -368.438 where: short stacking energy: -146.480 Base-Backbone interact. energy: -0.202 local terms energy: -137.166026 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 14.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -526.730933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.730933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.106992 (E_RNA) where: Base-Base interactions energy: -389.568 where: short stacking energy: -144.289 Base-Backbone interact. energy: 0.812 local terms energy: -138.350813 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -516.725268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.725268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.964642 (E_RNA) where: Base-Base interactions energy: -396.184 where: short stacking energy: -145.068 Base-Backbone interact. energy: 2.995 local terms energy: -123.775922 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -36.342 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: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -481.435849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.435849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.895126 (E_RNA) where: Base-Base interactions energy: -363.790 where: short stacking energy: -144.049 Base-Backbone interact. energy: 1.405 local terms energy: -128.509855 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 9.459 (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: 84 Temperature: 0.900000 Total energy: -609.352068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.352068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.436262 (E_RNA) where: Base-Base interactions energy: -438.643 where: short stacking energy: -175.804 Base-Backbone interact. energy: -0.001 local terms energy: -170.791369 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -600.736457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.736457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.904424 (E_RNA) where: Base-Base interactions energy: -440.416 where: short stacking energy: -171.527 Base-Backbone interact. energy: -0.001 local terms energy: -160.487754 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -597.759557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.759557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.245681 (E_RNA) where: Base-Base interactions energy: -433.405 where: short stacking energy: -172.423 Base-Backbone interact. energy: -0.001 local terms energy: -164.839861 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -550.725224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.725224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.042055 (E_RNA) where: Base-Base interactions energy: -398.714 where: short stacking energy: -147.927 Base-Backbone interact. energy: 1.304 local terms energy: -153.632115 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -543.831973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.831973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.072005 (E_RNA) where: Base-Base interactions energy: -407.228 where: short stacking energy: -149.993 Base-Backbone interact. energy: -0.444 local terms energy: -136.400498 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -39.051 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -516.769138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.769138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.660107 (E_RNA) where: Base-Base interactions energy: -381.249 where: short stacking energy: -148.234 Base-Backbone interact. energy: 0.063 local terms energy: -140.474361 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 4.891 (S_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: -525.816032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.816032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.680615 (E_RNA) where: Base-Base interactions energy: -389.951 where: short stacking energy: -146.634 Base-Backbone interact. energy: 3.357 local terms energy: -140.086655 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -39.042 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -487.011084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.011084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.262845 (E_RNA) where: Base-Base interactions energy: -379.122 where: short stacking energy: -145.753 Base-Backbone interact. energy: -0.104 local terms energy: -118.036392 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 10.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -474.022440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.022440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.889045 (E_RNA) where: Base-Base interactions energy: -355.782 where: short stacking energy: -136.594 Base-Backbone interact. energy: 0.483 local terms energy: -126.590412 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 7.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -491.128701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.128701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.740166 (E_RNA) where: Base-Base interactions energy: -364.410 where: short stacking energy: -138.550 Base-Backbone interact. energy: 2.044 local terms energy: -132.374083 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 3.611 (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: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -608.579987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.579987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.991168 (E_RNA) where: Base-Base interactions energy: -448.120 where: short stacking energy: -175.641 Base-Backbone interact. energy: -0.001 local terms energy: -160.870268 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -608.237736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.237736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.832692 (E_RNA) where: Base-Base interactions energy: -441.107 where: short stacking energy: -172.584 Base-Backbone interact. energy: -0.131 local terms energy: -167.594140 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -591.827868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.827868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.978455 (E_RNA) where: Base-Base interactions energy: -442.648 where: short stacking energy: -175.168 Base-Backbone interact. energy: -0.000 local terms energy: -149.329658 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -49.833 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: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -549.010207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.010207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.859726 (E_RNA) where: Base-Base interactions energy: -402.690 where: short stacking energy: -152.391 Base-Backbone interact. energy: 3.534 local terms energy: -150.703810 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -42.001 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: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -532.237582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.237582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.912415 (E_RNA) where: Base-Base interactions energy: -393.077 where: short stacking energy: -143.992 Base-Backbone interact. energy: -1.220 local terms energy: -138.615996 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -36.179 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -510.343620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.343620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.941592 (E_RNA) where: Base-Base interactions energy: -369.932 where: short stacking energy: -138.373 Base-Backbone interact. energy: -0.633 local terms energy: -142.376458 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -43.476 Dist. restrs. and SS energy: 2.598 (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: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -513.330353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.330353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.104056 (E_RNA) where: Base-Base interactions energy: -384.807 where: short stacking energy: -141.175 Base-Backbone interact. energy: 0.794 local terms energy: -130.090593 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -474.163042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.163042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.855422 (E_RNA) where: Base-Base interactions energy: -351.614 where: short stacking energy: -136.733 Base-Backbone interact. energy: 0.301 local terms energy: -127.542647 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -36.067 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: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -471.616762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.616762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.737263 (E_RNA) where: Base-Base interactions energy: -363.634 where: short stacking energy: -144.546 Base-Backbone interact. energy: -0.114 local terms energy: -120.989819 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 13.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -490.031493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.031493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.976760 (E_RNA) where: Base-Base interactions energy: -362.065 where: short stacking energy: -143.846 Base-Backbone interact. energy: 1.913 local terms energy: -131.824165 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -41.732 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -613.869180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.869180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.020677 (E_RNA) where: Base-Base interactions energy: -444.655 where: short stacking energy: -175.391 Base-Backbone interact. energy: -0.000 local terms energy: -169.978005 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -596.879589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.879589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.093879 (E_RNA) where: Base-Base interactions energy: -428.513 where: short stacking energy: -166.256 Base-Backbone interact. energy: -0.164 local terms energy: -168.416898 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -599.461125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.461125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.619786 (E_RNA) where: Base-Base interactions energy: -438.473 where: short stacking energy: -169.640 Base-Backbone interact. energy: -0.215 local terms energy: -160.931889 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -50.952 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: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -548.166599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.166599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.965974 (E_RNA) where: Base-Base interactions energy: -411.907 where: short stacking energy: -160.784 Base-Backbone interact. energy: 0.543 local terms energy: -137.601458 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -41.386 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: 5, replica: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -534.363433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.363433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.984545 (E_RNA) where: Base-Base interactions energy: -393.804 where: short stacking energy: -142.590 Base-Backbone interact. energy: -1.805 local terms energy: -139.376246 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -39.480 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: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -505.227928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.227928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.417276 (E_RNA) where: Base-Base interactions energy: -378.404 where: short stacking energy: -144.163 Base-Backbone interact. energy: -0.312 local terms energy: -129.701137 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -510.480894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.480894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.922337 (E_RNA) where: Base-Base interactions energy: -371.433 where: short stacking energy: -135.893 Base-Backbone interact. energy: 0.897 local terms energy: -142.725064 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -486.602396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.602396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.043663 (E_RNA) where: Base-Base interactions energy: -360.823 where: short stacking energy: -134.084 Base-Backbone interact. energy: -0.510 local terms energy: -126.710978 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -33.664 Dist. restrs. and SS energy: 1.441 (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: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -498.607208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.607208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.630967 (E_RNA) where: Base-Base interactions energy: -370.934 where: short stacking energy: -134.519 Base-Backbone interact. energy: 5.197 local terms energy: -136.893875 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -43.281 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -473.714616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.714616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.111129 (E_RNA) where: Base-Base interactions energy: -357.296 where: short stacking energy: -138.798 Base-Backbone interact. energy: -0.747 local terms energy: -127.067953 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -36.166 Dist. restrs. and SS energy: 11.397 (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: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -614.851289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.851289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.012158 (E_RNA) where: Base-Base interactions energy: -439.768 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.000 local terms energy: -175.243958 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -52.589 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: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -598.862600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.862600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.960076 (E_RNA) where: Base-Base interactions energy: -439.182 where: short stacking energy: -171.938 Base-Backbone interact. energy: -0.002 local terms energy: -159.775471 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -598.586691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.586691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.919612 (E_RNA) where: Base-Base interactions energy: -430.034 where: short stacking energy: -166.368 Base-Backbone interact. energy: -0.042 local terms energy: -168.843113 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -50.660 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: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -538.472873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.472873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.000278 (E_RNA) where: Base-Base interactions energy: -392.055 where: short stacking energy: -143.644 Base-Backbone interact. energy: -0.608 local terms energy: -146.337563 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -39.848 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: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -533.244618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.244618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.604803 (E_RNA) where: Base-Base interactions energy: -393.603 where: short stacking energy: -145.686 Base-Backbone interact. energy: -0.142 local terms energy: -139.860050 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -40.629 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: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -520.280450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.280450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.194275 (E_RNA) where: Base-Base interactions energy: -385.281 where: short stacking energy: -146.520 Base-Backbone interact. energy: -0.495 local terms energy: -135.417638 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -507.614340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.614340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.001021 (E_RNA) where: Base-Base interactions energy: -375.087 where: short stacking energy: -140.520 Base-Backbone interact. energy: -0.412 local terms energy: -134.502327 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 2.387 (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: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -511.354091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.354091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.287977 (E_RNA) where: Base-Base interactions energy: -386.281 where: short stacking energy: -145.379 Base-Backbone interact. energy: -0.919 local terms energy: -125.087181 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -478.208279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.208279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.987963 (E_RNA) where: Base-Base interactions energy: -358.722 where: short stacking energy: -132.414 Base-Backbone interact. energy: 1.113 local terms energy: -121.379494 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -33.977 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -454.205083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.205083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.613693 (E_RNA) where: Base-Base interactions energy: -338.576 where: short stacking energy: -132.332 Base-Backbone interact. energy: 0.853 local terms energy: -127.833728 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 10.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -606.763277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.763277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.846772 (E_RNA) where: Base-Base interactions energy: -444.338 where: short stacking energy: -171.733 Base-Backbone interact. energy: -0.157 local terms energy: -162.351653 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -49.101 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: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -606.594345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.594345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.007416 (E_RNA) where: Base-Base interactions energy: -441.253 where: short stacking energy: -172.193 Base-Backbone interact. energy: -0.042 local terms energy: -165.712709 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -50.673 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: 88 Temperature: 1.000000 Total energy: -600.548114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.548114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.626202 (E_RNA) where: Base-Base interactions energy: -436.073 where: short stacking energy: -169.083 Base-Backbone interact. energy: -0.001 local terms energy: -164.552964 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -52.142 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: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -538.821879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.821879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.423733 (E_RNA) where: Base-Base interactions energy: -399.062 where: short stacking energy: -149.946 Base-Backbone interact. energy: -0.262 local terms energy: -140.099471 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -36.808 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: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -534.541221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.541221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.005529 (E_RNA) where: Base-Base interactions energy: -387.120 where: short stacking energy: -145.970 Base-Backbone interact. energy: -0.034 local terms energy: -147.851561 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -40.916 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: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -519.215893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.215893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.903777 (E_RNA) where: Base-Base interactions energy: -384.637 where: short stacking energy: -149.887 Base-Backbone interact. energy: 2.191 local terms energy: -138.457548 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 1.688 (S_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: 88 Temperature: 1.200000 Total energy: -526.750348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.750348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.283654 (E_RNA) where: Base-Base interactions energy: -386.763 where: short stacking energy: -147.991 Base-Backbone interact. energy: 1.159 local terms energy: -142.679169 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -42.303 Dist. restrs. and SS energy: 1.533 (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: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -499.793018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.793018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.104070 (E_RNA) where: Base-Base interactions energy: -380.556 where: short stacking energy: -136.045 Base-Backbone interact. energy: -0.893 local terms energy: -119.654570 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -42.261 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -479.769790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.769790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.894016 (E_RNA) where: Base-Base interactions energy: -364.050 where: short stacking energy: -143.104 Base-Backbone interact. energy: 1.260 local terms energy: -129.127842 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 12.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -484.396571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.396571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.875643 (E_RNA) where: Base-Base interactions energy: -355.117 where: short stacking energy: -134.250 Base-Backbone interact. energy: -0.337 local terms energy: -132.421863 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -605.155039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.155039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.377407 (E_RNA) where: Base-Base interactions energy: -443.244 where: short stacking energy: -170.622 Base-Backbone interact. energy: -0.041 local terms energy: -162.092272 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -48.801 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: 89 Temperature: 0.950000 Total energy: -605.810269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.810269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.061012 (E_RNA) where: Base-Base interactions energy: -430.609 where: short stacking energy: -166.381 Base-Backbone interact. energy: -0.000 local terms energy: -175.451237 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -52.617 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: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -603.012373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.012373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.319225 (E_RNA) where: Base-Base interactions energy: -435.080 where: short stacking energy: -168.672 Base-Backbone interact. energy: -0.000 local terms energy: -169.154355 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -550.191456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.191456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.508762 (E_RNA) where: Base-Base interactions energy: -414.151 where: short stacking energy: -156.560 Base-Backbone interact. energy: 2.723 local terms energy: -139.080383 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -536.770399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.770399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.353768 (E_RNA) where: Base-Base interactions energy: -392.995 where: short stacking energy: -148.090 Base-Backbone interact. energy: 0.605 local terms energy: -144.963147 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -514.082443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.082443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.845739 (E_RNA) where: Base-Base interactions energy: -375.156 where: short stacking energy: -143.053 Base-Backbone interact. energy: -0.266 local terms energy: -142.424409 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -41.292 Dist. restrs. and SS energy: 3.763 (S_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: 89 Temperature: 1.200000 Total energy: -510.236818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.236818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.312220 (E_RNA) where: Base-Base interactions energy: -381.636 where: short stacking energy: -140.016 Base-Backbone interact. energy: 0.099 local terms energy: -131.775199 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -38.565 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -477.608806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.608806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.030036 (E_RNA) where: Base-Base interactions energy: -341.776 where: short stacking energy: -128.027 Base-Backbone interact. energy: -1.094 local terms energy: -146.160892 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 11.421 (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: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -488.501182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.501182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.222783 (E_RNA) where: Base-Base interactions energy: -367.035 where: short stacking energy: -130.800 Base-Backbone interact. energy: 1.265 local terms energy: -124.452826 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -42.895 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -467.132806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.132806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.032259 (E_RNA) where: Base-Base interactions energy: -350.304 where: short stacking energy: -133.096 Base-Backbone interact. energy: -0.147 local terms energy: -121.806533 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -35.119 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -601.539308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.539308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.655540 (E_RNA) where: Base-Base interactions energy: -433.854 where: short stacking energy: -166.028 Base-Backbone interact. energy: -0.009 local terms energy: -167.792478 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -596.307019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.307019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.565534 (E_RNA) where: Base-Base interactions energy: -436.108 where: short stacking energy: -169.507 Base-Backbone interact. energy: -0.292 local terms energy: -160.166361 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -53.052 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: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -600.214687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.214687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.574527 (E_RNA) where: Base-Base interactions energy: -431.660 where: short stacking energy: -165.729 Base-Backbone interact. energy: -0.001 local terms energy: -170.631406 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.717 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -552.851011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.851011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.169006 (E_RNA) where: Base-Base interactions energy: -406.511 where: short stacking energy: -149.396 Base-Backbone interact. energy: -0.767 local terms energy: -145.890798 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -535.588448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.588448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.979867 (E_RNA) where: Base-Base interactions energy: -398.925 where: short stacking energy: -146.509 Base-Backbone interact. energy: 0.737 local terms energy: -137.792494 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -513.029482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.029482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.826249 (E_RNA) where: Base-Base interactions energy: -378.609 where: short stacking energy: -138.383 Base-Backbone interact. energy: 3.096 local terms energy: -138.313937 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -475.140564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.140564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.246427 (E_RNA) where: Base-Base interactions energy: -357.843 where: short stacking energy: -135.919 Base-Backbone interact. energy: 5.402 local terms energy: -132.804787 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: 10.106 (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: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -514.217169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.217169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.931347 (E_RNA) where: Base-Base interactions energy: -389.518 where: short stacking energy: -136.301 Base-Backbone interact. energy: 0.142 local terms energy: -126.554999 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -36.992 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -474.811754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.811754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.882749 (E_RNA) where: Base-Base interactions energy: -354.454 where: short stacking energy: -137.350 Base-Backbone interact. energy: 0.460 local terms energy: -123.888640 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -489.325200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.325200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.616874 (E_RNA) where: Base-Base interactions energy: -366.898 where: short stacking energy: -138.926 Base-Backbone interact. energy: 1.213 local terms energy: -124.931869 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -42.784 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -604.241570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.241570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.704774 (E_RNA) where: Base-Base interactions energy: -441.583 where: short stacking energy: -172.562 Base-Backbone interact. energy: -0.630 local terms energy: -162.492045 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -52.079 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -594.976499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.976499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.399537 (E_RNA) where: Base-Base interactions energy: -428.620 where: short stacking energy: -165.381 Base-Backbone interact. energy: -0.000 local terms energy: -166.778966 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -48.952 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: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -591.066466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.066466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.219423 (E_RNA) where: Base-Base interactions energy: -433.499 where: short stacking energy: -168.987 Base-Backbone interact. energy: -0.001 local terms energy: -158.395793 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -549.858572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.858572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.790555 (E_RNA) where: Base-Base interactions energy: -398.725 where: short stacking energy: -147.796 Base-Backbone interact. energy: -0.616 local terms energy: -151.449651 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -42.339 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -538.153249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.153249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.934838 (E_RNA) where: Base-Base interactions energy: -393.973 where: short stacking energy: -147.110 Base-Backbone interact. energy: -0.182 local terms energy: -144.779989 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -473.168975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.168975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.217420 (E_RNA) where: Base-Base interactions energy: -346.947 where: short stacking energy: -127.833 Base-Backbone interact. energy: -0.597 local terms energy: -140.174408 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 14.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -505.919157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.919157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.212172 (E_RNA) where: Base-Base interactions energy: -378.100 where: short stacking energy: -137.988 Base-Backbone interact. energy: -0.930 local terms energy: -129.182379 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -37.946 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -516.180772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.180772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.889265 (E_RNA) where: Base-Base interactions energy: -383.774 where: short stacking energy: -133.843 Base-Backbone interact. energy: 0.621 local terms energy: -136.736121 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -40.045 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: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -471.953114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.953114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.863314 (E_RNA) where: Base-Base interactions energy: -353.243 where: short stacking energy: -141.565 Base-Backbone interact. energy: -0.593 local terms energy: -124.027341 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 5.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -492.504459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.504459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.100364 (E_RNA) where: Base-Base interactions energy: -376.029 where: short stacking energy: -139.609 Base-Backbone interact. energy: 0.626 local terms energy: -120.697356 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 3.596 (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: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -610.634614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.634614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.866639 (E_RNA) where: Base-Base interactions energy: -445.302 where: short stacking energy: -174.119 Base-Backbone interact. energy: -0.005 local terms energy: -165.559553 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -50.265 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: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -594.104984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.104984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.272921 (E_RNA) where: Base-Base interactions energy: -433.452 where: short stacking energy: -166.313 Base-Backbone interact. energy: -0.008 local terms energy: -160.813013 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -51.360 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: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -597.580792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.580792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.724649 (E_RNA) where: Base-Base interactions energy: -439.822 where: short stacking energy: -172.192 Base-Backbone interact. energy: -0.001 local terms energy: -157.901603 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -52.074 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -551.763199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.763199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.971939 (E_RNA) where: Base-Base interactions energy: -403.051 where: short stacking energy: -145.423 Base-Backbone interact. energy: 0.575 local terms energy: -149.496582 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -40.508 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -536.491251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.491251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.795718 (E_RNA) where: Base-Base interactions energy: -407.100 where: short stacking energy: -151.070 Base-Backbone interact. energy: 1.754 local terms energy: -131.449375 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -37.167 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: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -484.264838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.264838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.472220 (E_RNA) where: Base-Base interactions energy: -371.934 where: short stacking energy: -139.985 Base-Backbone interact. energy: -0.047 local terms energy: -124.087912 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 11.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -516.060357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.060357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.002083 (E_RNA) where: Base-Base interactions energy: -376.123 where: short stacking energy: -140.927 Base-Backbone interact. energy: 1.055 local terms energy: -143.934211 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -490.612394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.612394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.544464 (E_RNA) where: Base-Base interactions energy: -366.307 where: short stacking energy: -136.188 Base-Backbone interact. energy: 0.317 local terms energy: -132.554988 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -33.760 Dist. restrs. and SS energy: 7.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -504.514957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.514957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.037647 (E_RNA) where: Base-Base interactions energy: -383.642 where: short stacking energy: -141.747 Base-Backbone interact. energy: -0.271 local terms energy: -127.124934 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 6.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -472.137144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.137144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.604966 (E_RNA) where: Base-Base interactions energy: -355.766 where: short stacking energy: -136.385 Base-Backbone interact. energy: -0.084 local terms energy: -118.755510 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -603.856405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.856405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.089620 (E_RNA) where: Base-Base interactions energy: -435.602 where: short stacking energy: -168.048 Base-Backbone interact. energy: -0.240 local terms energy: -168.247696 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -604.167551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.167551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.642735 (E_RNA) where: Base-Base interactions energy: -431.560 where: short stacking energy: -167.716 Base-Backbone interact. energy: -0.130 local terms energy: -172.952752 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -37.497 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -593.664686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.664686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.853983 (E_RNA) where: Base-Base interactions energy: -437.988 where: short stacking energy: -169.218 Base-Backbone interact. energy: -0.001 local terms energy: -155.865148 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -553.689957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.689957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.860465 (E_RNA) where: Base-Base interactions energy: -407.450 where: short stacking energy: -149.463 Base-Backbone interact. energy: 0.359 local terms energy: -146.768950 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -43.793 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: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -533.582373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.582373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.426860 (E_RNA) where: Base-Base interactions energy: -395.437 where: short stacking energy: -146.751 Base-Backbone interact. energy: -0.333 local terms energy: -138.657167 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -521.058044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.058044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.866038 (E_RNA) where: Base-Base interactions energy: -378.693 where: short stacking energy: -141.137 Base-Backbone interact. energy: 2.925 local terms energy: -148.098594 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -482.995715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.995715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.840496 (E_RNA) where: Base-Base interactions energy: -368.957 where: short stacking energy: -145.214 Base-Backbone interact. energy: -0.069 local terms energy: -130.750792 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -41.917 Dist. restrs. and SS energy: 13.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.936 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -500.919085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.919085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.134502 (E_RNA) where: Base-Base interactions energy: -378.963 where: short stacking energy: -137.899 Base-Backbone interact. energy: 3.030 local terms energy: -125.201644 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -490.550755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.550755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.626115 (E_RNA) where: Base-Base interactions energy: -373.788 where: short stacking energy: -134.196 Base-Backbone interact. energy: -0.374 local terms energy: -122.464531 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 6.075 (S_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: -458.016312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.016312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.714072 (E_RNA) where: Base-Base interactions energy: -333.632 where: short stacking energy: -132.408 Base-Backbone interact. energy: -0.023 local terms energy: -130.356240 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -618.046321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.046321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.119196 (E_RNA) where: Base-Base interactions energy: -442.101 where: short stacking energy: -173.339 Base-Backbone interact. energy: -0.001 local terms energy: -176.017044 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -51.247 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: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -607.655868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.655868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.796470 (E_RNA) where: Base-Base interactions energy: -448.153 where: short stacking energy: -174.502 Base-Backbone interact. energy: -0.000 local terms energy: -159.643458 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -575.957882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.957882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.602310 (E_RNA) where: Base-Base interactions energy: -422.280 where: short stacking energy: -163.189 Base-Backbone interact. energy: -0.011 local terms energy: -154.311768 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -49.049 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: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -547.772607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.772607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.973698 (E_RNA) where: Base-Base interactions energy: -405.050 where: short stacking energy: -150.564 Base-Backbone interact. energy: -0.147 local terms energy: -142.776837 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -524.259222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.259222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.523822 (E_RNA) where: Base-Base interactions energy: -388.264 where: short stacking energy: -147.496 Base-Backbone interact. energy: -0.573 local terms energy: -138.686628 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: 3.265 (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: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -531.552216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.552216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.731119 (E_RNA) where: Base-Base interactions energy: -393.766 where: short stacking energy: -149.799 Base-Backbone interact. energy: 3.097 local terms energy: -143.062119 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -40.138 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: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -478.125119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.125119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.469562 (E_RNA) where: Base-Base interactions energy: -355.295 where: short stacking energy: -137.810 Base-Backbone interact. energy: 0.067 local terms energy: -135.242123 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: 12.344 (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: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -529.073244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.073244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.535166 (E_RNA) where: Base-Base interactions energy: -400.070 where: short stacking energy: -146.288 Base-Backbone interact. energy: -0.746 local terms energy: -128.719494 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -39.604 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: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -478.506742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.506742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.281975 (E_RNA) where: Base-Base interactions energy: -352.634 where: short stacking energy: -135.796 Base-Backbone interact. energy: -0.693 local terms energy: -131.955227 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 6.775 (S_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: 94 Temperature: 1.350000 Total energy: -456.687769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.687769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.999429 (E_RNA) where: Base-Base interactions energy: -337.015 where: short stacking energy: -132.040 Base-Backbone interact. energy: -0.150 local terms energy: -123.148889 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -32.950 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -617.013729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.013729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.150779 (E_RNA) where: Base-Base interactions energy: -451.746 where: short stacking energy: -175.739 Base-Backbone interact. energy: -0.001 local terms energy: -165.541370 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -52.868 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -602.151599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.151599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.326273 (E_RNA) where: Base-Base interactions energy: -438.337 where: short stacking energy: -167.785 Base-Backbone interact. energy: -0.002 local terms energy: -163.987707 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -49.577 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: 95 Temperature: 1.000000 Total energy: -579.909909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.909909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.303908 (E_RNA) where: Base-Base interactions energy: -433.107 where: short stacking energy: -170.950 Base-Backbone interact. energy: -0.001 local terms energy: -147.195885 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -535.765594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.765594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.446308 (E_RNA) where: Base-Base interactions energy: -393.681 where: short stacking energy: -143.775 Base-Backbone interact. energy: 0.871 local terms energy: -143.636641 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -36.081 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: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -541.061216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.061216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.291234 (E_RNA) where: Base-Base interactions energy: -404.622 where: short stacking energy: -148.908 Base-Backbone interact. energy: 0.787 local terms energy: -137.456305 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -486.577065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.577065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.208682 (E_RNA) where: Base-Base interactions energy: -366.416 where: short stacking energy: -142.142 Base-Backbone interact. energy: 0.914 local terms energy: -133.706716 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: 12.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -509.986650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.986650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.757322 (E_RNA) where: Base-Base interactions energy: -379.252 where: short stacking energy: -146.704 Base-Backbone interact. energy: 0.987 local terms energy: -133.758455 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -43.613 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -501.395968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.395968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.795797 (E_RNA) where: Base-Base interactions energy: -380.055 where: short stacking energy: -139.167 Base-Backbone interact. energy: -0.654 local terms energy: -127.086824 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 6.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -499.323074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.323074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.206830 (E_RNA) where: Base-Base interactions energy: -366.890 where: short stacking energy: -135.557 Base-Backbone interact. energy: -0.164 local terms energy: -134.153196 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -464.556552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.556552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.781009 (E_RNA) where: Base-Base interactions energy: -348.323 where: short stacking energy: -135.120 Base-Backbone interact. energy: 0.364 local terms energy: -126.821647 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -40.739 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: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -602.609689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.609689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.992379 (E_RNA) where: Base-Base interactions energy: -430.367 where: short stacking energy: -169.306 Base-Backbone interact. energy: -0.001 local terms energy: -172.623969 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -49.458 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: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -597.482326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.482326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.679893 (E_RNA) where: Base-Base interactions energy: -446.526 where: short stacking energy: -170.992 Base-Backbone interact. energy: -0.004 local terms energy: -151.149977 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -557.910599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.910599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.376701 (E_RNA) where: Base-Base interactions energy: -414.671 where: short stacking energy: -160.995 Base-Backbone interact. energy: 0.771 local terms energy: -144.476234 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -40.202 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -574.389398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.389398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.576369 (E_RNA) where: Base-Base interactions energy: -433.097 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.037 local terms energy: -141.442340 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -47.886 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: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -544.839584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.839584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.267380 (E_RNA) where: Base-Base interactions energy: -399.286 where: short stacking energy: -148.185 Base-Backbone interact. energy: -1.157 local terms energy: -144.824190 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -42.852 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: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -489.123297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.123297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.648575 (E_RNA) where: Base-Base interactions energy: -361.325 where: short stacking energy: -148.275 Base-Backbone interact. energy: -0.601 local terms energy: -139.641525 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 11.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -530.593466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.593466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.023250 (E_RNA) where: Base-Base interactions energy: -402.959 where: short stacking energy: -159.112 Base-Backbone interact. energy: 3.027 local terms energy: -131.090610 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -504.122018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.122018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.547934 (E_RNA) where: Base-Base interactions energy: -377.360 where: short stacking energy: -143.991 Base-Backbone interact. energy: -0.690 local terms energy: -130.498257 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -41.460 Dist. restrs. and SS energy: 4.426 (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: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -518.680413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.680413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.154747 (E_RNA) where: Base-Base interactions energy: -397.154 where: short stacking energy: -150.923 Base-Backbone interact. energy: 0.249 local terms energy: -123.249564 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -454.400356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.400356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.861568 (E_RNA) where: Base-Base interactions energy: -334.138 where: short stacking energy: -126.271 Base-Backbone interact. energy: -0.229 local terms energy: -126.494283 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 6.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -609.310522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.310522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.487481 (E_RNA) where: Base-Base interactions energy: -448.188 where: short stacking energy: -170.608 Base-Backbone interact. energy: -0.001 local terms energy: -161.341087 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -595.980110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.980110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.145622 (E_RNA) where: Base-Base interactions energy: -434.735 where: short stacking energy: -166.886 Base-Backbone interact. energy: -0.001 local terms energy: -162.757564 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -552.974519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.974519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.494113 (E_RNA) where: Base-Base interactions energy: -410.007 where: short stacking energy: -151.447 Base-Backbone interact. energy: -0.590 local terms energy: -142.897545 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -44.838 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -574.718284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.718284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.342837 (E_RNA) where: Base-Base interactions energy: -421.480 where: short stacking energy: -161.562 Base-Backbone interact. energy: -0.159 local terms energy: -153.703730 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -546.735298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.735298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.125133 (E_RNA) where: Base-Base interactions energy: -406.553 where: short stacking energy: -155.382 Base-Backbone interact. energy: 1.709 local terms energy: -142.281222 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -42.724 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -546.146146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.146146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.509684 (E_RNA) where: Base-Base interactions energy: -412.956 where: short stacking energy: -152.681 Base-Backbone interact. energy: -0.020 local terms energy: -133.534231 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -495.800230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.800230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.061190 (E_RNA) where: Base-Base interactions energy: -365.688 where: short stacking energy: -136.178 Base-Backbone interact. energy: 1.294 local terms energy: -142.220092 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 9.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.553 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -487.298635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.298635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.690603 (E_RNA) where: Base-Base interactions energy: -363.358 where: short stacking energy: -131.884 Base-Backbone interact. energy: -0.707 local terms energy: -127.625531 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -40.202 Dist. restrs. and SS energy: 4.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -505.079798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.079798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.725131 (E_RNA) where: Base-Base interactions energy: -384.835 where: short stacking energy: -145.158 Base-Backbone interact. energy: -0.379 local terms energy: -120.511968 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -36.757 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: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -446.850392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.850392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.519971 (E_RNA) where: Base-Base interactions energy: -337.524 where: short stacking energy: -133.174 Base-Backbone interact. energy: -0.057 local terms energy: -116.939342 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 7.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -607.343719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.343719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.378557 (E_RNA) where: Base-Base interactions energy: -450.330 where: short stacking energy: -170.959 Base-Backbone interact. energy: -0.000 local terms energy: -157.047917 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -600.406599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.406599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.893098 (E_RNA) where: Base-Base interactions energy: -441.115 where: short stacking energy: -169.959 Base-Backbone interact. energy: -0.001 local terms energy: -160.341015 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -584.797281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.797281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.049815 (E_RNA) where: Base-Base interactions energy: -428.834 where: short stacking energy: -168.742 Base-Backbone interact. energy: -0.000 local terms energy: -156.215578 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -563.682817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.682817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.097695 (E_RNA) where: Base-Base interactions energy: -412.769 where: short stacking energy: -154.000 Base-Backbone interact. energy: -0.100 local terms energy: -151.228352 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -41.839 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: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -556.069354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.069354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.307644 (E_RNA) where: Base-Base interactions energy: -408.800 where: short stacking energy: -159.720 Base-Backbone interact. energy: -0.164 local terms energy: -148.344055 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -44.894 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -531.741322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.741322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.080393 (E_RNA) where: Base-Base interactions energy: -401.725 where: short stacking energy: -149.978 Base-Backbone interact. energy: 2.396 local terms energy: -132.751965 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -14.925 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -41.400 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: 98 Temperature: 1.200000 Total energy: -504.663264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.663264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.978387 (E_RNA) where: Base-Base interactions energy: -368.259 where: short stacking energy: -135.838 Base-Backbone interact. energy: 1.595 local terms energy: -142.314005 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: 4.315 (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: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -466.815090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.815090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.005561 (E_RNA) where: Base-Base interactions energy: -347.050 where: short stacking energy: -132.131 Base-Backbone interact. energy: 0.708 local terms energy: -133.663361 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -36.333 Dist. restrs. and SS energy: 13.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -502.177736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.177736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.431096 (E_RNA) where: Base-Base interactions energy: -370.334 where: short stacking energy: -151.353 Base-Backbone interact. energy: -0.051 local terms energy: -136.045892 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 4.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -502.688834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.688834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.783752 (E_RNA) where: Base-Base interactions energy: -372.843 where: short stacking energy: -142.211 Base-Backbone interact. energy: 2.660 local terms energy: -133.600818 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -40.665 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -605.997660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.997660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.200675 (E_RNA) where: Base-Base interactions energy: -439.687 where: short stacking energy: -170.493 Base-Backbone interact. energy: -0.122 local terms energy: -166.391388 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -598.463227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.463227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.630335 (E_RNA) where: Base-Base interactions energy: -446.878 where: short stacking energy: -173.796 Base-Backbone interact. energy: -0.166 local terms energy: -151.587206 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -595.185218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.185218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.357608 (E_RNA) where: Base-Base interactions energy: -430.180 where: short stacking energy: -163.431 Base-Backbone interact. energy: -0.001 local terms energy: -166.233689 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -568.290872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.290872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.480189 (E_RNA) where: Base-Base interactions energy: -413.837 where: short stacking energy: -154.446 Base-Backbone interact. energy: -0.296 local terms energy: -154.347626 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -45.268 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: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -541.314088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.314088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.544337 (E_RNA) where: Base-Base interactions energy: -407.189 where: short stacking energy: -151.013 Base-Backbone interact. energy: -0.148 local terms energy: -134.206949 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -521.649949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.649949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.051644 (E_RNA) where: Base-Base interactions energy: -405.542 where: short stacking energy: -145.131 Base-Backbone interact. energy: 3.066 local terms energy: -119.575995 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -508.014120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.014120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.419292 (E_RNA) where: Base-Base interactions energy: -372.036 where: short stacking energy: -140.606 Base-Backbone interact. energy: -0.048 local terms energy: -138.335958 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -40.977 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: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -558.310676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.310676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.762131 (E_RNA) where: Base-Base interactions energy: -416.630 where: short stacking energy: -165.974 Base-Backbone interact. energy: -0.003 local terms energy: -142.129407 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -457.775642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.775642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.258334 (E_RNA) where: Base-Base interactions energy: -346.447 where: short stacking energy: -133.921 Base-Backbone interact. energy: 0.560 local terms energy: -121.371233 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -37.820 Dist. restrs. and SS energy: 9.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -487.041112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.041112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.843444 (E_RNA) where: Base-Base interactions energy: -362.435 where: short stacking energy: -131.555 Base-Backbone interact. energy: 1.307 local terms energy: -126.714964 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -39.177 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: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -608.191593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.191593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.478643 (E_RNA) where: Base-Base interactions energy: -437.042 where: short stacking energy: -172.751 Base-Backbone interact. energy: -0.042 local terms energy: -171.394485 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -51.770 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: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -597.857519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.857519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.311630 (E_RNA) where: Base-Base interactions energy: -435.847 where: short stacking energy: -168.961 Base-Backbone interact. energy: -0.001 local terms energy: -162.463505 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -50.003 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: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -597.538733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.538733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.041972 (E_RNA) where: Base-Base interactions energy: -437.499 where: short stacking energy: -169.093 Base-Backbone interact. energy: -0.002 local terms energy: -160.820941 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -562.213558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.213558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.548036 (E_RNA) where: Base-Base interactions energy: -414.934 where: short stacking energy: -160.698 Base-Backbone interact. energy: -0.203 local terms energy: -147.410676 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -41.276 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: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -559.281251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.281251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.928723 (E_RNA) where: Base-Base interactions energy: -413.396 where: short stacking energy: -156.449 Base-Backbone interact. energy: 0.448 local terms energy: -146.980928 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -42.658 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -531.866585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.866585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.285530 (E_RNA) where: Base-Base interactions energy: -387.443 where: short stacking energy: -142.976 Base-Backbone interact. energy: 0.312 local terms energy: -145.154571 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -41.275 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -492.555684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.555684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.630441 (E_RNA) where: Base-Base interactions energy: -372.002 where: short stacking energy: -140.418 Base-Backbone interact. energy: 0.656 local terms energy: -127.285100 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 6.075 (S_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: 100 Temperature: 1.250000 Total energy: -558.353508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.353508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.660630 (E_RNA) where: Base-Base interactions energy: -413.152 where: short stacking energy: -160.124 Base-Backbone interact. energy: -0.001 local terms energy: -145.507575 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -503.952203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.952203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.105667 (E_RNA) where: Base-Base interactions energy: -378.096 where: short stacking energy: -138.427 Base-Backbone interact. energy: 0.694 local terms energy: -130.703210 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -36.472 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: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -437.550350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.550350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.867128 (E_RNA) where: Base-Base interactions energy: -344.293 where: short stacking energy: -129.268 Base-Backbone interact. energy: 4.561 local terms energy: -111.134832 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -30.981 Dist. restrs. and SS energy: 13.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -606.104696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.104696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.160266 (E_RNA) where: Base-Base interactions energy: -434.950 where: short stacking energy: -170.286 Base-Backbone interact. energy: -0.018 local terms energy: -171.784322 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -601.969402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.969402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.164493 (E_RNA) where: Base-Base interactions energy: -440.239 where: short stacking energy: -169.093 Base-Backbone interact. energy: -0.001 local terms energy: -161.923793 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -599.624116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.624116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.827354 (E_RNA) where: Base-Base interactions energy: -429.897 where: short stacking energy: -166.693 Base-Backbone interact. energy: -0.002 local terms energy: -169.928997 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -552.013047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.013047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.603688 (E_RNA) where: Base-Base interactions energy: -407.344 where: short stacking energy: -148.599 Base-Backbone interact. energy: 2.054 local terms energy: -147.313548 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -557.617625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.617625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.980759 (E_RNA) where: Base-Base interactions energy: -410.170 where: short stacking energy: -153.296 Base-Backbone interact. energy: 0.131 local terms energy: -147.941258 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -42.335 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -533.325084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.325084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.702041 (E_RNA) where: Base-Base interactions energy: -390.946 where: short stacking energy: -147.339 Base-Backbone interact. energy: -1.060 local terms energy: -141.696264 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -42.365 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -493.789416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.789416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.268571 (E_RNA) where: Base-Base interactions energy: -367.057 where: short stacking energy: -138.613 Base-Backbone interact. energy: 0.906 local terms energy: -135.117563 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 7.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -558.302793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.302793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.592268 (E_RNA) where: Base-Base interactions energy: -418.510 where: short stacking energy: -160.713 Base-Backbone interact. energy: -0.001 local terms energy: -140.081137 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -46.392 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -501.464074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.464074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.634989 (E_RNA) where: Base-Base interactions energy: -365.063 where: short stacking energy: -131.868 Base-Backbone interact. energy: 0.857 local terms energy: -138.428323 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -463.761298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.761298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.647366 (E_RNA) where: Base-Base interactions energy: -345.855 where: short stacking energy: -128.756 Base-Backbone interact. energy: 0.991 local terms energy: -127.783228 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -35.187 Dist. restrs. and SS energy: 8.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -612.253734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.253734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.710781 (E_RNA) where: Base-Base interactions energy: -444.009 where: short stacking energy: -172.955 Base-Backbone interact. energy: -0.002 local terms energy: -168.699146 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -53.171 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: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -593.673968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.673968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.933655 (E_RNA) where: Base-Base interactions energy: -440.547 where: short stacking energy: -173.200 Base-Backbone interact. energy: -0.009 local terms energy: -153.377700 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -599.824848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.824848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.083644 (E_RNA) where: Base-Base interactions energy: -443.596 where: short stacking energy: -170.193 Base-Backbone interact. energy: -0.004 local terms energy: -156.953208 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -549.418305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.418305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.885215 (E_RNA) where: Base-Base interactions energy: -415.631 where: short stacking energy: -153.919 Base-Backbone interact. energy: -0.003 local terms energy: -134.250627 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -40.453 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: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -558.931918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.931918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.018107 (E_RNA) where: Base-Base interactions energy: -415.347 where: short stacking energy: -156.600 Base-Backbone interact. energy: -0.001 local terms energy: -143.669379 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -44.267 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -535.791995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.791995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.508656 (E_RNA) where: Base-Base interactions energy: -398.811 where: short stacking energy: -147.626 Base-Backbone interact. energy: -0.473 local terms energy: -137.224948 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -42.102 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -567.011971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.011971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.262233 (E_RNA) where: Base-Base interactions energy: -413.675 where: short stacking energy: -159.233 Base-Backbone interact. energy: -0.015 local terms energy: -153.572017 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -47.961 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: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -489.517731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.517731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.720061 (E_RNA) where: Base-Base interactions energy: -359.531 where: short stacking energy: -136.655 Base-Backbone interact. energy: -0.739 local terms energy: -135.449653 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 6.202 (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: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -508.771917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.771917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.293272 (E_RNA) where: Base-Base interactions energy: -381.169 where: short stacking energy: -143.684 Base-Backbone interact. energy: 4.478 local terms energy: -132.602004 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -454.795990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.795990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.588662 (E_RNA) where: Base-Base interactions energy: -347.247 where: short stacking energy: -134.405 Base-Backbone interact. energy: -0.287 local terms energy: -124.053744 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -11.383 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 16.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -609.944521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.944521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.084626 (E_RNA) where: Base-Base interactions energy: -445.089 where: short stacking energy: -173.191 Base-Backbone interact. energy: -0.003 local terms energy: -164.992655 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -606.376681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.376681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.513231 (E_RNA) where: Base-Base interactions energy: -441.856 where: short stacking energy: -176.475 Base-Backbone interact. energy: -0.007 local terms energy: -165.959738 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -596.750929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.750929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.851855 (E_RNA) where: Base-Base interactions energy: -438.021 where: short stacking energy: -172.996 Base-Backbone interact. energy: -0.001 local terms energy: -158.864236 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -585.720764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.720764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.304541 (E_RNA) where: Base-Base interactions energy: -428.654 where: short stacking energy: -167.581 Base-Backbone interact. energy: -0.002 local terms energy: -157.649434 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -543.753493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.753493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.972141 (E_RNA) where: Base-Base interactions energy: -409.719 where: short stacking energy: -145.768 Base-Backbone interact. energy: -0.165 local terms energy: -134.088235 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -41.500 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: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -584.530408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.530408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.684698 (E_RNA) where: Base-Base interactions energy: -428.547 where: short stacking energy: -166.417 Base-Backbone interact. energy: -0.247 local terms energy: -155.890473 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -49.224 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: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -523.397025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.397025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.197955 (E_RNA) where: Base-Base interactions energy: -388.719 where: short stacking energy: -142.967 Base-Backbone interact. energy: 4.110 local terms energy: -139.588723 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -40.902 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -509.259780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.259780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.366203 (E_RNA) where: Base-Base interactions energy: -373.036 where: short stacking energy: -145.967 Base-Backbone interact. energy: 1.876 local terms energy: -139.206655 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -470.148470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.148470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.496799 (E_RNA) where: Base-Base interactions energy: -369.134 where: short stacking energy: -137.262 Base-Backbone interact. energy: 1.215 local terms energy: -107.577079 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 5.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -448.985635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.985635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.698939 (E_RNA) where: Base-Base interactions energy: -332.882 where: short stacking energy: -126.898 Base-Backbone interact. energy: 1.615 local terms energy: -126.432407 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 8.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -612.243149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.243149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.457279 (E_RNA) where: Base-Base interactions energy: -438.220 where: short stacking energy: -168.434 Base-Backbone interact. energy: -0.002 local terms energy: -174.235577 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -601.660199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.660199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.726360 (E_RNA) where: Base-Base interactions energy: -441.547 where: short stacking energy: -171.939 Base-Backbone interact. energy: -0.002 local terms energy: -161.419877 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -596.350130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.350130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.508765 (E_RNA) where: Base-Base interactions energy: -444.231 where: short stacking energy: -170.691 Base-Backbone interact. energy: -0.001 local terms energy: -152.277014 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -48.646 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: 104 Temperature: 1.050000 Total energy: -590.092279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.092279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.218529 (E_RNA) where: Base-Base interactions energy: -426.314 where: short stacking energy: -159.608 Base-Backbone interact. energy: -0.001 local terms energy: -163.903896 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -588.878149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.878149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.063727 (E_RNA) where: Base-Base interactions energy: -437.107 where: short stacking energy: -170.618 Base-Backbone interact. energy: -0.001 local terms energy: -151.956406 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -546.694944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.694944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.019514 (E_RNA) where: Base-Base interactions energy: -409.955 where: short stacking energy: -151.298 Base-Backbone interact. energy: -0.055 local terms energy: -137.009740 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -531.765664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.765664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.048672 (E_RNA) where: Base-Base interactions energy: -394.944 where: short stacking energy: -146.043 Base-Backbone interact. energy: 2.835 local terms energy: -139.939900 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -40.556 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: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -521.876289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.876289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.671453 (E_RNA) where: Base-Base interactions energy: -388.389 where: short stacking energy: -147.400 Base-Backbone interact. energy: 3.289 local terms energy: -137.571934 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -39.776 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: 104 Temperature: 1.300000 Total energy: -497.587805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.587805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.756941 (E_RNA) where: Base-Base interactions energy: -365.076 where: short stacking energy: -141.943 Base-Backbone interact. energy: 5.037 local terms energy: -142.718000 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 5.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -432.554952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.554952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.292153 (E_RNA) where: Base-Base interactions energy: -319.425 where: short stacking energy: -116.057 Base-Backbone interact. energy: 5.739 local terms energy: -128.605433 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -32.485 Dist. restrs. and SS energy: 9.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -605.803353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.803353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.972263 (E_RNA) where: Base-Base interactions energy: -437.485 where: short stacking energy: -169.025 Base-Backbone interact. energy: -0.074 local terms energy: -168.413246 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -607.142110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.142110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.369520 (E_RNA) where: Base-Base interactions energy: -445.620 where: short stacking energy: -172.211 Base-Backbone interact. energy: -0.002 local terms energy: -161.747237 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -49.020 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: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -596.391346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.391346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.790812 (E_RNA) where: Base-Base interactions energy: -438.502 where: short stacking energy: -168.549 Base-Backbone interact. energy: -0.123 local terms energy: -158.165705 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -47.492 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: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -593.055344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.055344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.203881 (E_RNA) where: Base-Base interactions energy: -430.839 where: short stacking energy: -163.743 Base-Backbone interact. energy: -0.000 local terms energy: -162.363981 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -52.990 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -585.891210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.891210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.029492 (E_RNA) where: Base-Base interactions energy: -434.001 where: short stacking energy: -166.722 Base-Backbone interact. energy: -0.020 local terms energy: -152.009207 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -532.957374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.957374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.522466 (E_RNA) where: Base-Base interactions energy: -391.965 where: short stacking energy: -146.188 Base-Backbone interact. energy: -0.278 local terms energy: -141.279169 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -38.982 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: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -522.650276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.650276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.454304 (E_RNA) where: Base-Base interactions energy: -392.374 where: short stacking energy: -151.104 Base-Backbone interact. energy: -0.720 local terms energy: -130.361068 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -501.669299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.669299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.613211 (E_RNA) where: Base-Base interactions energy: -374.593 where: short stacking energy: -145.559 Base-Backbone interact. energy: -0.548 local terms energy: -133.471434 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 6.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -510.977062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.977062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.394720 (E_RNA) where: Base-Base interactions energy: -379.033 where: short stacking energy: -141.077 Base-Backbone interact. energy: 4.031 local terms energy: -136.392241 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -41.150 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: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -445.358796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.358796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.395783 (E_RNA) where: Base-Base interactions energy: -331.959 where: short stacking energy: -123.203 Base-Backbone interact. energy: -0.074 local terms energy: -125.363368 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 12.037 (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: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -607.126754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.126754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.335681 (E_RNA) where: Base-Base interactions energy: -444.471 where: short stacking energy: -173.197 Base-Backbone interact. energy: -0.002 local terms energy: -162.863390 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -49.711 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: 106 Temperature: 0.950000 Total energy: -600.953499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.953499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.010980 (E_RNA) where: Base-Base interactions energy: -446.816 where: short stacking energy: -175.385 Base-Backbone interact. energy: -0.055 local terms energy: -154.139755 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -599.134505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.134505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.252383 (E_RNA) where: Base-Base interactions energy: -440.141 where: short stacking energy: -170.637 Base-Backbone interact. energy: -0.002 local terms energy: -159.108743 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -586.661306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.661306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.041275 (E_RNA) where: Base-Base interactions energy: -429.290 where: short stacking energy: -169.825 Base-Backbone interact. energy: -0.282 local terms energy: -157.469301 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -46.455 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -570.531889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.531889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.342012 (E_RNA) where: Base-Base interactions energy: -419.792 where: short stacking energy: -159.830 Base-Backbone interact. energy: -0.044 local terms energy: -151.505867 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -535.186838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.186838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.621254 (E_RNA) where: Base-Base interactions energy: -393.941 where: short stacking energy: -142.691 Base-Backbone interact. energy: 0.826 local terms energy: -142.506275 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -521.372591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.372591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.215518 (E_RNA) where: Base-Base interactions energy: -381.658 where: short stacking energy: -146.549 Base-Backbone interact. energy: -0.365 local terms energy: -142.192582 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -41.757 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -527.359560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.359560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.583462 (E_RNA) where: Base-Base interactions energy: -388.443 where: short stacking energy: -146.969 Base-Backbone interact. energy: -1.805 local terms energy: -137.336125 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -511.441178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.441178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.063274 (E_RNA) where: Base-Base interactions energy: -388.259 where: short stacking energy: -138.837 Base-Backbone interact. energy: -1.149 local terms energy: -122.655312 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -433.077982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.077982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.800431 (E_RNA) where: Base-Base interactions energy: -322.516 where: short stacking energy: -117.964 Base-Backbone interact. energy: -0.805 local terms energy: -119.479306 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: 9.722 (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: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -614.303621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.303621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.683565 (E_RNA) where: Base-Base interactions energy: -443.185 where: short stacking energy: -172.422 Base-Backbone interact. energy: -0.000 local terms energy: -171.497876 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -50.212 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: 107 Temperature: 0.950000 Total energy: -607.013275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.013275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.217517 (E_RNA) where: Base-Base interactions energy: -446.847 where: short stacking energy: -173.103 Base-Backbone interact. energy: -0.239 local terms energy: -160.131529 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -52.950 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -592.706322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.706322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.821428 (E_RNA) where: Base-Base interactions energy: -441.889 where: short stacking energy: -171.909 Base-Backbone interact. energy: -0.009 local terms energy: -150.923345 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -49.941 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: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -587.319925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.319925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.638364 (E_RNA) where: Base-Base interactions energy: -434.152 where: short stacking energy: -165.872 Base-Backbone interact. energy: -0.002 local terms energy: -153.754250 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -582.360444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.360444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.847855 (E_RNA) where: Base-Base interactions energy: -424.523 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.021 local terms energy: -158.304189 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -48.194 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: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -534.883670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.883670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.497625 (E_RNA) where: Base-Base interactions energy: -385.812 where: short stacking energy: -140.671 Base-Backbone interact. energy: -0.340 local terms energy: -149.345918 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -42.723 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: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -515.092959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.092959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.097896 (E_RNA) where: Base-Base interactions energy: -388.000 where: short stacking energy: -145.305 Base-Backbone interact. energy: -0.962 local terms energy: -129.135811 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. 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: -508.343420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.343420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.948670 (E_RNA) where: Base-Base interactions energy: -376.604 where: short stacking energy: -143.170 Base-Backbone interact. energy: -0.199 local terms energy: -132.146568 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -40.284 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: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -501.377840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.377840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.934759 (E_RNA) where: Base-Base interactions energy: -378.094 where: short stacking energy: -136.728 Base-Backbone interact. energy: 1.413 local terms energy: -127.254152 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -457.114047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.114047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.246196 (E_RNA) where: Base-Base interactions energy: -339.677 where: short stacking energy: -131.891 Base-Backbone interact. energy: 1.940 local terms energy: -131.509533 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 12.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -618.686931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.686931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.191983 (E_RNA) where: Base-Base interactions energy: -443.807 where: short stacking energy: -176.066 Base-Backbone interact. energy: -0.576 local terms energy: -174.808976 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -52.556 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -605.982275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.982275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.138867 (E_RNA) where: Base-Base interactions energy: -443.816 where: short stacking energy: -170.722 Base-Backbone interact. energy: -0.000 local terms energy: -162.322163 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -48.539 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: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -593.273721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.273721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.678335 (E_RNA) where: Base-Base interactions energy: -437.342 where: short stacking energy: -169.168 Base-Backbone interact. energy: -0.303 local terms energy: -156.032801 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -49.147 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: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -589.508502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.508502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.697989 (E_RNA) where: Base-Base interactions energy: -426.237 where: short stacking energy: -165.325 Base-Backbone interact. energy: -0.283 local terms energy: -167.350642 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -52.141 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.172 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -575.625703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.625703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.175261 (E_RNA) where: Base-Base interactions energy: -423.246 where: short stacking energy: -159.327 Base-Backbone interact. energy: -0.068 local terms energy: -152.861381 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -48.786 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: 108 Temperature: 1.150000 Total energy: -527.340175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.340175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.931527 (E_RNA) where: Base-Base interactions energy: -392.767 where: short stacking energy: -142.851 Base-Backbone interact. energy: 0.098 local terms energy: -135.262205 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -41.586 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -534.244233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.244233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.481853 (E_RNA) where: Base-Base interactions energy: -400.342 where: short stacking energy: -148.225 Base-Backbone interact. energy: -0.872 local terms energy: -133.267247 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -42.172 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -507.773314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.773314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.567467 (E_RNA) where: Base-Base interactions energy: -372.204 where: short stacking energy: -143.020 Base-Backbone interact. energy: -1.169 local terms energy: -137.194334 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -463.093267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.093267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.301679 (E_RNA) where: Base-Base interactions energy: -354.167 where: short stacking energy: -131.872 Base-Backbone interact. energy: 3.876 local terms energy: -126.010836 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 13.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -486.216703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.216703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.523254 (E_RNA) where: Base-Base interactions energy: -370.076 where: short stacking energy: -125.842 Base-Backbone interact. energy: 2.693 local terms energy: -122.140650 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -612.591912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.591912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.732183 (E_RNA) where: Base-Base interactions energy: -447.084 where: short stacking energy: -175.535 Base-Backbone interact. energy: -0.001 local terms energy: -165.646769 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -52.082 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -598.465875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.465875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.724714 (E_RNA) where: Base-Base interactions energy: -436.158 where: short stacking energy: -166.132 Base-Backbone interact. energy: -0.041 local terms energy: -162.525524 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -48.833 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: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -596.305734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.305734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.627035 (E_RNA) where: Base-Base interactions energy: -432.601 where: short stacking energy: -164.675 Base-Backbone interact. energy: 0.612 local terms energy: -164.638256 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -584.275409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.275409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.312389 (E_RNA) where: Base-Base interactions energy: -432.382 where: short stacking energy: -165.370 Base-Backbone interact. energy: -0.003 local terms energy: -153.132047 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -580.990747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.990747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.125420 (E_RNA) where: Base-Base interactions energy: -435.337 where: short stacking energy: -169.316 Base-Backbone interact. energy: -0.025 local terms energy: -146.380749 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -528.604499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.604499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.871989 (E_RNA) where: Base-Base interactions energy: -388.728 where: short stacking energy: -144.601 Base-Backbone interact. energy: 0.059 local terms energy: -140.203564 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -41.990 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -530.267325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.267325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.849594 (E_RNA) where: Base-Base interactions energy: -386.235 where: short stacking energy: -145.055 Base-Backbone interact. energy: -0.362 local terms energy: -144.252650 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -45.880 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: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -473.593551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.593551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.116615 (E_RNA) where: Base-Base interactions energy: -347.805 where: short stacking energy: -124.326 Base-Backbone interact. energy: -0.042 local terms energy: -135.269629 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: 9.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -496.352616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.352616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.495029 (E_RNA) where: Base-Base interactions energy: -371.139 where: short stacking energy: -139.460 Base-Backbone interact. energy: -0.414 local terms energy: -125.941753 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -12.726 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -40.204 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -487.562175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.562175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.848753 (E_RNA) where: Base-Base interactions energy: -360.904 where: short stacking energy: -135.996 Base-Backbone interact. energy: -0.149 local terms energy: -127.795496 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -40.405 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -612.208585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.208585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.519582 (E_RNA) where: Base-Base interactions energy: -447.108 where: short stacking energy: -174.451 Base-Backbone interact. energy: -0.449 local terms energy: -164.962581 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -606.038376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.038376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.466878 (E_RNA) where: Base-Base interactions energy: -435.357 where: short stacking energy: -167.737 Base-Backbone interact. energy: -0.575 local terms energy: -170.534236 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -52.602 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: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -603.043988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.043988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.217092 (E_RNA) where: Base-Base interactions energy: -441.630 where: short stacking energy: -170.469 Base-Backbone interact. energy: -0.000 local terms energy: -161.587028 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -52.891 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: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -593.085371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.085371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.248124 (E_RNA) where: Base-Base interactions energy: -442.269 where: short stacking energy: -168.509 Base-Backbone interact. energy: -0.003 local terms energy: -153.080914 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.105 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -584.311485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.311485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.654634 (E_RNA) where: Base-Base interactions energy: -435.935 where: short stacking energy: -168.743 Base-Backbone interact. energy: -0.041 local terms energy: -148.678654 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -47.912 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: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -527.680388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.680388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.234561 (E_RNA) where: Base-Base interactions energy: -382.909 where: short stacking energy: -143.474 Base-Backbone interact. energy: -0.710 local terms energy: -144.616470 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -484.027099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.027099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.634608 (E_RNA) where: Base-Base interactions energy: -366.485 where: short stacking energy: -146.336 Base-Backbone interact. energy: -0.147 local terms energy: -129.002575 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 11.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -518.376499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.376499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.725671 (E_RNA) where: Base-Base interactions energy: -397.656 where: short stacking energy: -153.651 Base-Backbone interact. energy: 0.666 local terms energy: -121.735489 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -43.968 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -509.032414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.032414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.041461 (E_RNA) where: Base-Base interactions energy: -373.957 where: short stacking energy: -137.199 Base-Backbone interact. energy: 7.099 local terms energy: -143.183159 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -482.032022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.032022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.639199 (E_RNA) where: Base-Base interactions energy: -362.609 where: short stacking energy: -136.524 Base-Backbone interact. energy: -1.151 local terms energy: -118.879290 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -37.797 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: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -606.947678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.947678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.216291 (E_RNA) where: Base-Base interactions energy: -441.798 where: short stacking energy: -170.524 Base-Backbone interact. energy: -0.000 local terms energy: -165.418313 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -51.391 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: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -604.918706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.918706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.005383 (E_RNA) where: Base-Base interactions energy: -437.570 where: short stacking energy: -169.824 Base-Backbone interact. energy: -0.008 local terms energy: -167.426702 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -593.427598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.427598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.591998 (E_RNA) where: Base-Base interactions energy: -436.722 where: short stacking energy: -169.529 Base-Backbone interact. energy: -0.001 local terms energy: -156.868420 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -49.943 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: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -594.626033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.626033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.843062 (E_RNA) where: Base-Base interactions energy: -433.826 where: short stacking energy: -166.426 Base-Backbone interact. energy: -0.575 local terms energy: -160.442298 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -48.880 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: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -589.100200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.100200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.245792 (E_RNA) where: Base-Base interactions energy: -432.076 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.001 local terms energy: -158.106124 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.146 (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: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -517.425933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.425933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.741743 (E_RNA) where: Base-Base interactions energy: -374.923 where: short stacking energy: -147.711 Base-Backbone interact. energy: 0.931 local terms energy: -148.749327 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -43.032 Dist. restrs. and SS energy: 5.316 (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: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -484.160228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.160228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.009475 (E_RNA) where: Base-Base interactions energy: -365.538 where: short stacking energy: -133.084 Base-Backbone interact. energy: -0.227 local terms energy: -129.244574 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 10.849 (S_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: 111 Temperature: 1.250000 Total energy: -501.900414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.900414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.543629 (E_RNA) where: Base-Base interactions energy: -368.551 where: short stacking energy: -141.970 Base-Backbone interact. energy: -0.640 local terms energy: -137.351976 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -41.844 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -493.278889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.278889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.810168 (E_RNA) where: Base-Base interactions energy: -373.470 where: short stacking energy: -138.185 Base-Backbone interact. energy: 1.224 local terms energy: -122.564542 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -32.429 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -489.677137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.677137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.489966 (E_RNA) where: Base-Base interactions energy: -374.675 where: short stacking energy: -134.169 Base-Backbone interact. energy: 4.711 local terms energy: -120.525771 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -610.640269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.640269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.800270 (E_RNA) where: Base-Base interactions energy: -447.121 where: short stacking energy: -173.620 Base-Backbone interact. energy: -0.042 local terms energy: -163.636795 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -601.222097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.222097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.435158 (E_RNA) where: Base-Base interactions energy: -439.501 where: short stacking energy: -172.790 Base-Backbone interact. energy: -0.044 local terms energy: -161.890261 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -50.797 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: 112 Temperature: 1.000000 Total energy: -598.931543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.931543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.181554 (E_RNA) where: Base-Base interactions energy: -440.082 where: short stacking energy: -173.761 Base-Backbone interact. energy: -0.159 local terms energy: -158.940674 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -582.299598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.299598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.378152 (E_RNA) where: Base-Base interactions energy: -426.435 where: short stacking energy: -165.130 Base-Backbone interact. energy: 0.656 local terms energy: -156.599435 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -579.805915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.805915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.064261 (E_RNA) where: Base-Base interactions energy: -423.330 where: short stacking energy: -158.910 Base-Backbone interact. energy: -0.042 local terms energy: -158.350450 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.658 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -520.934114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.934114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.883073 (E_RNA) where: Base-Base interactions energy: -369.685 where: short stacking energy: -139.152 Base-Backbone interact. energy: -0.704 local terms energy: -151.494489 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -40.129 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -528.410931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.410931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.252344 (E_RNA) where: Base-Base interactions energy: -390.238 where: short stacking energy: -148.755 Base-Backbone interact. energy: -0.834 local terms energy: -138.181169 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -491.879918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.879918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.237069 (E_RNA) where: Base-Base interactions energy: -359.648 where: short stacking energy: -140.591 Base-Backbone interact. energy: -0.666 local terms energy: -141.922397 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 10.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -492.484069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.484069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.352758 (E_RNA) where: Base-Base interactions energy: -373.639 where: short stacking energy: -142.908 Base-Backbone interact. energy: -0.989 local terms energy: -122.724911 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 4.869 (S_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: 112 Temperature: 1.350000 Total energy: -516.076974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.076974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.818645 (E_RNA) where: Base-Base interactions energy: -374.822 where: short stacking energy: -134.293 Base-Backbone interact. energy: 3.949 local terms energy: -145.944920 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -41.798 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: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -608.649689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.649689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.817275 (E_RNA) where: Base-Base interactions energy: -443.445 where: short stacking energy: -174.992 Base-Backbone interact. energy: -0.001 local terms energy: -165.371678 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -52.262 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -612.241379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.241379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.481878 (E_RNA) where: Base-Base interactions energy: -440.171 where: short stacking energy: -167.812 Base-Backbone interact. energy: -0.005 local terms energy: -172.306763 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -596.875522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.875522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.081636 (E_RNA) where: Base-Base interactions energy: -432.617 where: short stacking energy: -170.420 Base-Backbone interact. energy: -0.002 local terms energy: -164.462583 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -51.522 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: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -587.946425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.946425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.529704 (E_RNA) where: Base-Base interactions energy: -428.594 where: short stacking energy: -164.500 Base-Backbone interact. energy: -0.001 local terms energy: -159.934817 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -50.553 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: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -577.570044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.570044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.937717 (E_RNA) where: Base-Base interactions energy: -437.309 where: short stacking energy: -168.770 Base-Backbone interact. energy: -0.417 local terms energy: -140.571490 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -520.985459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.985459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.344548 (E_RNA) where: Base-Base interactions energy: -380.145 where: short stacking energy: -142.757 Base-Backbone interact. energy: -1.585 local terms energy: -141.614430 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -519.528305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.528305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.618618 (E_RNA) where: Base-Base interactions energy: -381.214 where: short stacking energy: -142.914 Base-Backbone interact. energy: 0.511 local terms energy: -139.915583 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -523.005771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.005771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.667130 (E_RNA) where: Base-Base interactions energy: -399.149 where: short stacking energy: -152.759 Base-Backbone interact. energy: -1.473 local terms energy: -123.045327 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -41.097 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: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -446.015844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.015844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.740491 (E_RNA) where: Base-Base interactions energy: -329.649 where: short stacking energy: -126.176 Base-Backbone interact. energy: -0.025 local terms energy: -128.066846 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 11.725 (S_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: 113 Temperature: 1.350000 Total energy: -489.418117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.418117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.607066 (E_RNA) where: Base-Base interactions energy: -374.636 where: short stacking energy: -136.535 Base-Backbone interact. energy: 4.298 local terms energy: -120.268464 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -610.657741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.657741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.853831 (E_RNA) where: Base-Base interactions energy: -444.065 where: short stacking energy: -172.453 Base-Backbone interact. energy: -0.001 local terms energy: -166.788305 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -52.402 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: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -594.553873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.553873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.706331 (E_RNA) where: Base-Base interactions energy: -434.896 where: short stacking energy: -168.641 Base-Backbone interact. energy: -0.030 local terms energy: -160.009913 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -589.953105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.953105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.029392 (E_RNA) where: Base-Base interactions energy: -432.421 where: short stacking energy: -167.056 Base-Backbone interact. energy: -0.002 local terms energy: -157.606032 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -50.899 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: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -604.247750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.247750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.742153 (E_RNA) where: Base-Base interactions energy: -433.873 where: short stacking energy: -168.125 Base-Backbone interact. energy: -0.002 local terms energy: -170.867146 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -50.800 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: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -584.743531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.743531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.070884 (E_RNA) where: Base-Base interactions energy: -429.893 where: short stacking energy: -163.559 Base-Backbone interact. energy: -0.002 local terms energy: -155.768782 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -522.574003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.574003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.531424 (E_RNA) where: Base-Base interactions energy: -387.263 where: short stacking energy: -145.260 Base-Backbone interact. energy: -1.182 local terms energy: -137.086535 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -44.562 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -515.588717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.588717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.329963 (E_RNA) where: Base-Base interactions energy: -392.464 where: short stacking energy: -145.305 Base-Backbone interact. energy: 5.400 local terms energy: -129.265293 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -41.716 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -511.543241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.543241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.891598 (E_RNA) where: Base-Base interactions energy: -383.481 where: short stacking energy: -144.538 Base-Backbone interact. energy: 1.656 local terms energy: -130.066569 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -42.377 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -461.188265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.188265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.157476 (E_RNA) where: Base-Base interactions energy: -347.818 where: short stacking energy: -131.509 Base-Backbone interact. energy: -1.014 local terms energy: -122.324902 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -33.797 Dist. restrs. and SS energy: 9.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -474.203825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.203825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.205881 (E_RNA) where: Base-Base interactions energy: -359.140 where: short stacking energy: -130.516 Base-Backbone interact. energy: -1.201 local terms energy: -114.864730 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -35.497 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -615.674867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.674867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.861674 (E_RNA) where: Base-Base interactions energy: -444.981 where: short stacking energy: -172.653 Base-Backbone interact. energy: -0.000 local terms energy: -170.880041 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -609.751709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.751709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.823889 (E_RNA) where: Base-Base interactions energy: -447.803 where: short stacking energy: -173.090 Base-Backbone interact. energy: -0.001 local terms energy: -162.020067 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -596.321332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.321332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.386851 (E_RNA) where: Base-Base interactions energy: -433.872 where: short stacking energy: -163.549 Base-Backbone interact. energy: -0.001 local terms energy: -162.514290 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -587.721579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.721579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.803233 (E_RNA) where: Base-Base interactions energy: -438.081 where: short stacking energy: -167.266 Base-Backbone interact. energy: -0.002 local terms energy: -149.980838 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -590.209934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.209934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.575388 (E_RNA) where: Base-Base interactions energy: -424.601 where: short stacking energy: -160.956 Base-Backbone interact. energy: -0.083 local terms energy: -165.891768 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -50.321 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: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -524.039811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.039811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.957156 (E_RNA) where: Base-Base interactions energy: -383.117 where: short stacking energy: -139.484 Base-Backbone interact. energy: -0.615 local terms energy: -142.225202 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -512.360465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.360465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.568266 (E_RNA) where: Base-Base interactions energy: -378.666 where: short stacking energy: -139.063 Base-Backbone interact. energy: -1.033 local terms energy: -134.869288 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -509.713953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.713953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.850973 (E_RNA) where: Base-Base interactions energy: -379.886 where: short stacking energy: -141.787 Base-Backbone interact. energy: -0.646 local terms energy: -131.319816 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -455.208642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.208642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.396900 (E_RNA) where: Base-Base interactions energy: -340.061 where: short stacking energy: -123.516 Base-Backbone interact. energy: 2.118 local terms energy: -125.453297 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 8.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -491.276599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.276599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.763802 (E_RNA) where: Base-Base interactions energy: -363.434 where: short stacking energy: -131.482 Base-Backbone interact. energy: 2.766 local terms energy: -131.096393 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -39.691 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: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -611.805937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.805937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.059132 (E_RNA) where: Base-Base interactions energy: -443.370 where: short stacking energy: -175.099 Base-Backbone interact. energy: -0.002 local terms energy: -169.123482 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -603.181781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.181781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.272170 (E_RNA) where: Base-Base interactions energy: -440.834 where: short stacking energy: -170.992 Base-Backbone interact. energy: -0.001 local terms energy: -163.342668 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -590.410390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.410390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.675948 (E_RNA) where: Base-Base interactions energy: -439.068 where: short stacking energy: -171.578 Base-Backbone interact. energy: -0.002 local terms energy: -151.820161 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -589.405454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.405454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.689899 (E_RNA) where: Base-Base interactions energy: -430.821 where: short stacking energy: -169.409 Base-Backbone interact. energy: -0.000 local terms energy: -158.868832 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -49.420 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: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -582.433670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.433670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.212923 (E_RNA) where: Base-Base interactions energy: -422.054 where: short stacking energy: -160.385 Base-Backbone interact. energy: -0.002 local terms energy: -161.157067 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -51.056 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: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -524.202388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.202388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.734733 (E_RNA) where: Base-Base interactions energy: -388.531 where: short stacking energy: -143.712 Base-Backbone interact. energy: -1.483 local terms energy: -134.721093 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -40.261 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: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -501.809506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.809506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.249521 (E_RNA) where: Base-Base interactions energy: -380.812 where: short stacking energy: -144.647 Base-Backbone interact. energy: 0.188 local terms energy: -123.625310 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -36.332 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: 8, replica: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -496.956718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.956718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.741689 (E_RNA) where: Base-Base interactions energy: -369.520 where: short stacking energy: -140.557 Base-Backbone interact. energy: -1.041 local terms energy: -134.180085 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 7.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -513.173282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.173282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.039219 (E_RNA) where: Base-Base interactions energy: -379.512 where: short stacking energy: -137.532 Base-Backbone interact. energy: -0.534 local terms energy: -133.992404 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -448.817176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.817176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.439287 (E_RNA) where: Base-Base interactions energy: -344.324 where: short stacking energy: -132.132 Base-Backbone interact. energy: 3.434 local terms energy: -117.549000 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -37.238 Dist. restrs. and SS energy: 9.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -615.649287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.649287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.769468 (E_RNA) where: Base-Base interactions energy: -446.707 where: short stacking energy: -172.212 Base-Backbone interact. energy: -0.001 local terms energy: -170.452533 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -600.217454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.217454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.620443 (E_RNA) where: Base-Base interactions energy: -435.595 where: short stacking energy: -166.413 Base-Backbone interact. energy: -0.134 local terms energy: -165.942069 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -594.320085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.320085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.452130 (E_RNA) where: Base-Base interactions energy: -431.343 where: short stacking energy: -164.160 Base-Backbone interact. energy: -0.003 local terms energy: -163.106131 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -49.051 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: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -593.243866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.243866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.743499 (E_RNA) where: Base-Base interactions energy: -432.441 where: short stacking energy: -163.961 Base-Backbone interact. energy: -0.412 local terms energy: -160.890893 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -49.648 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: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -573.240504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.240504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.362828 (E_RNA) where: Base-Base interactions energy: -422.966 where: short stacking energy: -157.053 Base-Backbone interact. energy: -0.002 local terms energy: -150.394488 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -527.555655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.555655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.668070 (E_RNA) where: Base-Base interactions energy: -389.000 where: short stacking energy: -145.348 Base-Backbone interact. energy: -0.107 local terms energy: -140.560959 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -508.203033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.203033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.439632 (E_RNA) where: Base-Base interactions energy: -376.785 where: short stacking energy: -137.002 Base-Backbone interact. energy: -0.053 local terms energy: -137.601119 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -42.880 Dist. restrs. and SS energy: 6.237 (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: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -518.056269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.056269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.640116 (E_RNA) where: Base-Base interactions energy: -388.230 where: short stacking energy: -141.473 Base-Backbone interact. energy: 0.414 local terms energy: -130.823860 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -42.747 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: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -484.883577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.883577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.538205 (E_RNA) where: Base-Base interactions energy: -367.275 where: short stacking energy: -126.604 Base-Backbone interact. energy: -1.127 local terms energy: -117.136305 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -37.613 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: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -460.830424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.830424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.781724 (E_RNA) where: Base-Base interactions energy: -339.252 where: short stacking energy: -128.139 Base-Backbone interact. energy: 0.444 local terms energy: -131.973641 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 9.951 (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: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -616.725936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.725936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.792588 (E_RNA) where: Base-Base interactions energy: -442.743 where: short stacking energy: -176.597 Base-Backbone interact. energy: -0.005 local terms energy: -174.979191 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -52.039 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -603.005501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.005501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.126913 (E_RNA) where: Base-Base interactions energy: -444.157 where: short stacking energy: -170.210 Base-Backbone interact. energy: -0.023 local terms energy: -159.283470 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -597.102276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.102276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.357432 (E_RNA) where: Base-Base interactions energy: -443.528 where: short stacking energy: -169.016 Base-Backbone interact. energy: -0.001 local terms energy: -153.828495 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -587.756168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.756168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.074145 (E_RNA) where: Base-Base interactions energy: -435.307 where: short stacking energy: -167.325 Base-Backbone interact. energy: -0.001 local terms energy: -152.766617 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -584.243191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.243191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.671535 (E_RNA) where: Base-Base interactions energy: -430.924 where: short stacking energy: -164.646 Base-Backbone interact. energy: -0.010 local terms energy: -153.737400 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -49.696 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: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -525.559604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.559604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.788642 (E_RNA) where: Base-Base interactions energy: -394.664 where: short stacking energy: -151.440 Base-Backbone interact. energy: -0.085 local terms energy: -132.039225 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -529.523646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.523646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.808579 (E_RNA) where: Base-Base interactions energy: -396.733 where: short stacking energy: -146.618 Base-Backbone interact. energy: 0.550 local terms energy: -133.625246 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -40.052 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: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -508.934119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.934119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.637712 (E_RNA) where: Base-Base interactions energy: -382.246 where: short stacking energy: -140.745 Base-Backbone interact. energy: -0.647 local terms energy: -126.744808 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -465.119117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.119117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.590144 (E_RNA) where: Base-Base interactions energy: -347.652 where: short stacking energy: -130.044 Base-Backbone interact. energy: 0.906 local terms energy: -127.844165 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -35.939 Dist. restrs. and SS energy: 9.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -469.390759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.390759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.290156 (E_RNA) where: Base-Base interactions energy: -358.800 where: short stacking energy: -134.211 Base-Backbone interact. energy: -0.900 local terms energy: -114.589973 where: bonds (distance) C4'-P energy: -11.927 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: 4.899 (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: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -604.665976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.665976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.798800 (E_RNA) where: Base-Base interactions energy: -451.815 where: short stacking energy: -178.070 Base-Backbone interact. energy: -0.003 local terms energy: -153.839651 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -603.079687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.079687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.245635 (E_RNA) where: Base-Base interactions energy: -441.352 where: short stacking energy: -167.486 Base-Backbone interact. energy: -0.122 local terms energy: -161.771737 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -48.764 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: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -591.305098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.305098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.398408 (E_RNA) where: Base-Base interactions energy: -431.733 where: short stacking energy: -167.826 Base-Backbone interact. energy: -0.002 local terms energy: -160.319105 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -583.278253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.278253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.420424 (E_RNA) where: Base-Base interactions energy: -432.536 where: short stacking energy: -166.174 Base-Backbone interact. energy: -0.300 local terms energy: -150.584487 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -583.508465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.508465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.141646 (E_RNA) where: Base-Base interactions energy: -433.402 where: short stacking energy: -169.673 Base-Backbone interact. energy: -0.001 local terms energy: -150.739132 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -535.998293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.998293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.131120 (E_RNA) where: Base-Base interactions energy: -393.473 where: short stacking energy: -147.732 Base-Backbone interact. energy: 0.507 local terms energy: -144.165246 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -42.865 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -522.022769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.022769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.450923 (E_RNA) where: Base-Base interactions energy: -377.696 where: short stacking energy: -144.033 Base-Backbone interact. energy: 1.898 local terms energy: -147.652419 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -519.043656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.043656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.623718 (E_RNA) where: Base-Base interactions energy: -379.174 where: short stacking energy: -142.667 Base-Backbone interact. energy: 1.369 local terms energy: -141.818719 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -40.405 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -454.926622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.926622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.506034 (E_RNA) where: Base-Base interactions energy: -340.242 where: short stacking energy: -130.545 Base-Backbone interact. energy: 1.045 local terms energy: -127.309379 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -37.197 Dist. restrs. and SS energy: 11.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -480.263553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.263553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.650380 (E_RNA) where: Base-Base interactions energy: -368.366 where: short stacking energy: -139.132 Base-Backbone interact. energy: 0.247 local terms energy: -113.531961 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 1.387 (S_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: 120 Temperature: 0.900000 Total energy: -612.561040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.561040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.929708 (E_RNA) where: Base-Base interactions energy: -442.254 where: short stacking energy: -174.916 Base-Backbone interact. energy: -0.002 local terms energy: -170.673373 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -596.636267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.636267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.920260 (E_RNA) where: Base-Base interactions energy: -444.853 where: short stacking energy: -170.372 Base-Backbone interact. energy: -0.001 local terms energy: -152.065909 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -584.997488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.997488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.163485 (E_RNA) where: Base-Base interactions energy: -425.860 where: short stacking energy: -164.229 Base-Backbone interact. energy: -0.001 local terms energy: -159.302916 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -584.494057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.494057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.915248 (E_RNA) where: Base-Base interactions energy: -434.725 where: short stacking energy: -167.261 Base-Backbone interact. energy: -0.001 local terms energy: -150.189407 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -587.286189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.286189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.329319 (E_RNA) where: Base-Base interactions energy: -426.360 where: short stacking energy: -158.598 Base-Backbone interact. energy: -0.044 local terms energy: -160.925301 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -49.647 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: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -530.296110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.296110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.727934 (E_RNA) where: Base-Base interactions energy: -384.409 where: short stacking energy: -137.411 Base-Backbone interact. energy: 2.178 local terms energy: -148.497120 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -40.713 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: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -529.904641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.904641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.729051 (E_RNA) where: Base-Base interactions energy: -392.806 where: short stacking energy: -146.364 Base-Backbone interact. energy: 0.569 local terms energy: -139.491799 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -509.232741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.232741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.127993 (E_RNA) where: Base-Base interactions energy: -374.354 where: short stacking energy: -143.252 Base-Backbone interact. energy: 1.912 local terms energy: -140.685538 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -471.870269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.870269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.155350 (E_RNA) where: Base-Base interactions energy: -358.168 where: short stacking energy: -136.355 Base-Backbone interact. energy: -0.057 local terms energy: -121.930845 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 8.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -481.075454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.075454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.478992 (E_RNA) where: Base-Base interactions energy: -368.693 where: short stacking energy: -138.441 Base-Backbone interact. energy: -1.366 local terms energy: -118.420554 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -35.245 Dist. restrs. and SS energy: 7.404 (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: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -604.459626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.459626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.594041 (E_RNA) where: Base-Base interactions energy: -446.032 where: short stacking energy: -173.042 Base-Backbone interact. energy: -0.001 local terms energy: -158.561157 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -48.956 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: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -607.627849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.627849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.799375 (E_RNA) where: Base-Base interactions energy: -445.764 where: short stacking energy: -174.270 Base-Backbone interact. energy: -0.005 local terms energy: -162.724641 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -52.739 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -602.024634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.024634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.341836 (E_RNA) where: Base-Base interactions energy: -440.425 where: short stacking energy: -170.860 Base-Backbone interact. energy: -0.001 local terms energy: -161.915406 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -50.164 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: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -583.166124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.166124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.322321 (E_RNA) where: Base-Base interactions energy: -421.983 where: short stacking energy: -161.907 Base-Backbone interact. energy: -0.002 local terms energy: -161.337590 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -582.807212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.807212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.262111 (E_RNA) where: Base-Base interactions energy: -431.590 where: short stacking energy: -164.142 Base-Backbone interact. energy: -0.001 local terms energy: -151.671407 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -46.896 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: 121 Temperature: 1.150000 Total energy: -544.452716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.452716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.831044 (E_RNA) where: Base-Base interactions energy: -403.868 where: short stacking energy: -150.724 Base-Backbone interact. energy: 0.013 local terms energy: -140.976056 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -520.795642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.795642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.274077 (E_RNA) where: Base-Base interactions energy: -388.047 where: short stacking energy: -142.000 Base-Backbone interact. energy: 3.005 local terms energy: -136.232085 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -37.936 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: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -474.167694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.167694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.730631 (E_RNA) where: Base-Base interactions energy: -358.837 where: short stacking energy: -140.521 Base-Backbone interact. energy: 0.998 local terms energy: -129.891620 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -37.056 Dist. restrs. and SS energy: 13.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -498.381187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.381187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.399739 (E_RNA) where: Base-Base interactions energy: -372.793 where: short stacking energy: -140.153 Base-Backbone interact. energy: 1.619 local terms energy: -128.226103 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -477.709114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.709114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.646922 (E_RNA) where: Base-Base interactions energy: -363.698 where: short stacking energy: -133.640 Base-Backbone interact. energy: -0.328 local terms energy: -116.620814 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -606.754878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.754878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.852669 (E_RNA) where: Base-Base interactions energy: -441.754 where: short stacking energy: -175.651 Base-Backbone interact. energy: -0.001 local terms energy: -165.916036 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -604.907875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.907875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.091977 (E_RNA) where: Base-Base interactions energy: -438.022 where: short stacking energy: -165.915 Base-Backbone interact. energy: -0.003 local terms energy: -167.207294 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -599.955138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.955138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.191283 (E_RNA) where: Base-Base interactions energy: -442.394 where: short stacking energy: -170.486 Base-Backbone interact. energy: -0.003 local terms energy: -157.808689 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -588.271140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.271140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.322402 (E_RNA) where: Base-Base interactions energy: -439.728 where: short stacking energy: -169.738 Base-Backbone interact. energy: -0.002 local terms energy: -148.592019 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -50.399 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: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -586.908742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.908742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.230219 (E_RNA) where: Base-Base interactions energy: -434.151 where: short stacking energy: -166.939 Base-Backbone interact. energy: -0.002 local terms energy: -153.077163 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -48.323 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: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -545.972059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.972059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.514461 (E_RNA) where: Base-Base interactions energy: -395.634 where: short stacking energy: -152.758 Base-Backbone interact. energy: 5.792 local terms energy: -156.672768 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -43.270 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -516.102016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.102016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.865113 (E_RNA) where: Base-Base interactions energy: -393.407 where: short stacking energy: -149.359 Base-Backbone interact. energy: -0.055 local terms energy: -123.403067 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -41.280 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -495.493904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.493904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.880636 (E_RNA) where: Base-Base interactions energy: -380.300 where: short stacking energy: -141.366 Base-Backbone interact. energy: -1.432 local terms energy: -125.148959 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -40.040 Dist. restrs. and SS energy: 11.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -488.090288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.090288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.255682 (E_RNA) where: Base-Base interactions energy: -357.958 where: short stacking energy: -135.986 Base-Backbone interact. energy: -0.057 local terms energy: -135.241180 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -35.714 Dist. restrs. and SS energy: 5.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -464.704402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.704402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.491143 (E_RNA) where: Base-Base interactions energy: -340.543 where: short stacking energy: -121.685 Base-Backbone interact. energy: -0.505 local terms energy: -124.442263 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -604.029063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.029063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.157596 (E_RNA) where: Base-Base interactions energy: -443.149 where: short stacking energy: -172.354 Base-Backbone interact. energy: -0.002 local terms energy: -161.514450 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -595.924628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.924628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.294715 (E_RNA) where: Base-Base interactions energy: -441.313 where: short stacking energy: -169.854 Base-Backbone interact. energy: -0.001 local terms energy: -154.980471 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -48.100 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: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -596.116481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.116481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.775531 (E_RNA) where: Base-Base interactions energy: -437.504 where: short stacking energy: -171.508 Base-Backbone interact. energy: -0.219 local terms energy: -159.052743 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -594.930648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.930648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.196375 (E_RNA) where: Base-Base interactions energy: -426.413 where: short stacking energy: -162.614 Base-Backbone interact. energy: -0.290 local terms energy: -168.493325 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -596.322827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.322827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.353189 (E_RNA) where: Base-Base interactions energy: -437.468 where: short stacking energy: -167.084 Base-Backbone interact. energy: -0.001 local terms energy: -158.884287 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -524.413634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.413634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.415426 (E_RNA) where: Base-Base interactions energy: -392.344 where: short stacking energy: -149.567 Base-Backbone interact. energy: -0.032 local terms energy: -133.039708 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -38.806 Dist. restrs. and SS energy: 1.002 (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: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -520.551661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.551661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.114241 (E_RNA) where: Base-Base interactions energy: -386.607 where: short stacking energy: -140.130 Base-Backbone interact. energy: 2.164 local terms energy: -137.671548 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -40.968 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -487.425136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.425136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.155937 (E_RNA) where: Base-Base interactions energy: -368.181 where: short stacking energy: -135.130 Base-Backbone interact. energy: 1.196 local terms energy: -122.170774 where: bonds (distance) C4'-P energy: -11.019 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -481.596423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.596423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.719937 (E_RNA) where: Base-Base interactions energy: -365.261 where: short stacking energy: -137.658 Base-Backbone interact. energy: 0.420 local terms energy: -129.879113 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 13.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -475.811644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.811644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.640876 (E_RNA) where: Base-Base interactions energy: -362.867 where: short stacking energy: -133.009 Base-Backbone interact. energy: -0.636 local terms energy: -113.137480 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -606.517109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.517109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.785400 (E_RNA) where: Base-Base interactions energy: -442.733 where: short stacking energy: -168.457 Base-Backbone interact. energy: -0.001 local terms energy: -164.050811 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -52.311 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: 124 Temperature: 0.950000 Total energy: -601.930320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.930320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.145305 (E_RNA) where: Base-Base interactions energy: -441.935 where: short stacking energy: -172.209 Base-Backbone interact. energy: -0.017 local terms energy: -161.169767 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -602.731630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.731630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.875320 (E_RNA) where: Base-Base interactions energy: -434.480 where: short stacking energy: -169.185 Base-Backbone interact. energy: -0.000 local terms energy: -168.395113 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -589.154249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.154249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.342832 (E_RNA) where: Base-Base interactions energy: -432.242 where: short stacking energy: -166.049 Base-Backbone interact. energy: -0.001 local terms energy: -157.099551 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -593.860850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.860850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.098048 (E_RNA) where: Base-Base interactions energy: -436.610 where: short stacking energy: -174.031 Base-Backbone interact. energy: -0.001 local terms energy: -157.487094 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -531.693955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.693955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.112416 (E_RNA) where: Base-Base interactions energy: -396.866 where: short stacking energy: -149.416 Base-Backbone interact. energy: 1.015 local terms energy: -136.261182 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -40.450 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -499.388411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.388411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.364376 (E_RNA) where: Base-Base interactions energy: -373.900 where: short stacking energy: -141.675 Base-Backbone interact. energy: 6.768 local terms energy: -136.232669 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -505.218490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.218490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.550814 (E_RNA) where: Base-Base interactions energy: -370.853 where: short stacking energy: -135.185 Base-Backbone interact. energy: 8.097 local terms energy: -142.938108 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -42.274 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -495.651350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.651350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.239021 (E_RNA) where: Base-Base interactions energy: -362.223 where: short stacking energy: -134.397 Base-Backbone interact. energy: 1.245 local terms energy: -135.261725 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -473.505774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.505774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.679042 (E_RNA) where: Base-Base interactions energy: -361.649 where: short stacking energy: -128.352 Base-Backbone interact. energy: -0.094 local terms energy: -121.935455 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: 10.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -609.836590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.836590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.325405 (E_RNA) where: Base-Base interactions energy: -451.442 where: short stacking energy: -179.801 Base-Backbone interact. energy: -0.240 local terms energy: -158.871416 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -598.294945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.294945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.512461 (E_RNA) where: Base-Base interactions energy: -432.352 where: short stacking energy: -163.441 Base-Backbone interact. energy: -0.001 local terms energy: -166.159729 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -603.699460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.699460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.224491 (E_RNA) where: Base-Base interactions energy: -446.622 where: short stacking energy: -174.640 Base-Backbone interact. energy: -0.001 local terms energy: -157.601003 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -48.302 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: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -590.142469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.142469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.370791 (E_RNA) where: Base-Base interactions energy: -432.138 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.000 local terms energy: -158.232227 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -591.349883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.349883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.455481 (E_RNA) where: Base-Base interactions energy: -437.116 where: short stacking energy: -167.269 Base-Backbone interact. energy: -0.001 local terms energy: -154.338701 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -51.882 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: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -541.543420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.543420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.135302 (E_RNA) where: Base-Base interactions energy: -412.037 where: short stacking energy: -146.215 Base-Backbone interact. energy: -0.029 local terms energy: -130.069224 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -39.966 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -507.696368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.696368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.677741 (E_RNA) where: Base-Base interactions energy: -381.056 where: short stacking energy: -148.703 Base-Backbone interact. energy: -0.248 local terms energy: -131.374126 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -44.018 Dist. restrs. and SS energy: 4.981 (S_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: 125 Temperature: 1.250000 Total energy: -512.615791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.615791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.827153 (E_RNA) where: Base-Base interactions energy: -391.251 where: short stacking energy: -143.221 Base-Backbone interact. energy: -0.581 local terms energy: -120.994761 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -39.542 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: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -487.209776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.209776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.060714 (E_RNA) where: Base-Base interactions energy: -360.694 where: short stacking energy: -138.406 Base-Backbone interact. energy: -0.082 local terms energy: -129.285150 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -460.743371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.743371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.637393 (E_RNA) where: Base-Base interactions energy: -343.409 where: short stacking energy: -128.609 Base-Backbone interact. energy: -0.703 local terms energy: -126.525575 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 9.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -610.309763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.309763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.408634 (E_RNA) where: Base-Base interactions energy: -440.583 where: short stacking energy: -167.689 Base-Backbone interact. energy: -0.001 local terms energy: -169.825281 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -594.841500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.841500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.135148 (E_RNA) where: Base-Base interactions energy: -428.976 where: short stacking energy: -163.055 Base-Backbone interact. energy: -0.001 local terms energy: -166.158801 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -590.423456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.423456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.544164 (E_RNA) where: Base-Base interactions energy: -431.362 where: short stacking energy: -165.489 Base-Backbone interact. energy: -0.012 local terms energy: -159.170925 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -50.050 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: 126 Temperature: 1.050000 Total energy: -591.618805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.618805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.261858 (E_RNA) where: Base-Base interactions energy: -432.662 where: short stacking energy: -167.040 Base-Backbone interact. energy: -0.007 local terms energy: -159.592570 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -48.587 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: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -591.139046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.139046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.544117 (E_RNA) where: Base-Base interactions energy: -431.999 where: short stacking energy: -169.304 Base-Backbone interact. energy: -0.002 local terms energy: -159.543211 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -52.167 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: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -543.509473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.509473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.754857 (E_RNA) where: Base-Base interactions energy: -412.665 where: short stacking energy: -154.046 Base-Backbone interact. energy: -0.111 local terms energy: -130.978996 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -40.670 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: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -514.786691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.786691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.035904 (E_RNA) where: Base-Base interactions energy: -378.132 where: short stacking energy: -140.802 Base-Backbone interact. energy: 0.667 local terms energy: -139.571067 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -41.170 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -501.668302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.668302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.656123 (E_RNA) where: Base-Base interactions energy: -357.088 where: short stacking energy: -137.258 Base-Backbone interact. energy: -0.065 local terms energy: -148.502916 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -45.400 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -480.760159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.760159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.936931 (E_RNA) where: Base-Base interactions energy: -345.915 where: short stacking energy: -126.542 Base-Backbone interact. energy: -0.730 local terms energy: -137.291714 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -481.608909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.608909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.781112 (E_RNA) where: Base-Base interactions energy: -356.015 where: short stacking energy: -134.860 Base-Backbone interact. energy: -0.446 local terms energy: -130.319576 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -39.964 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: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -617.746188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.746188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.886265 (E_RNA) where: Base-Base interactions energy: -446.813 where: short stacking energy: -174.364 Base-Backbone interact. energy: -0.000 local terms energy: -171.073329 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -601.822334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.822334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.136801 (E_RNA) where: Base-Base interactions energy: -440.528 where: short stacking energy: -172.149 Base-Backbone interact. energy: -0.001 local terms energy: -161.607188 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -603.107512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.107512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.574512 (E_RNA) where: Base-Base interactions energy: -439.895 where: short stacking energy: -168.597 Base-Backbone interact. energy: -0.000 local terms energy: -163.679249 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -49.295 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: 127 Temperature: 1.050000 Total energy: -587.849113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.849113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.884392 (E_RNA) where: Base-Base interactions energy: -439.466 where: short stacking energy: -168.226 Base-Backbone interact. energy: -0.001 local terms energy: -148.416932 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -589.662312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.662312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.891950 (E_RNA) where: Base-Base interactions energy: -434.575 where: short stacking energy: -167.950 Base-Backbone interact. energy: -0.043 local terms energy: -155.273530 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -533.978879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.978879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.740085 (E_RNA) where: Base-Base interactions energy: -402.953 where: short stacking energy: -152.814 Base-Backbone interact. energy: 1.783 local terms energy: -133.570326 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -41.171 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -517.904953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.904953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.445411 (E_RNA) where: Base-Base interactions energy: -387.613 where: short stacking energy: -138.806 Base-Backbone interact. energy: 1.928 local terms energy: -132.759866 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -38.998 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: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -478.416261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.416261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.570624 (E_RNA) where: Base-Base interactions energy: -351.801 where: short stacking energy: -126.080 Base-Backbone interact. energy: 2.394 local terms energy: -131.163291 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -36.106 Dist. restrs. and SS energy: 2.154 (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: 127 Temperature: 1.300000 Total energy: -513.529423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.529423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.194266 (E_RNA) where: Base-Base interactions energy: -381.253 where: short stacking energy: -145.603 Base-Backbone interact. energy: -0.366 local terms energy: -132.575251 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -41.275 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: 127 Temperature: 1.350000 Total energy: -490.710237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.710237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.476585 (E_RNA) where: Base-Base interactions energy: -362.974 where: short stacking energy: -138.536 Base-Backbone interact. energy: 2.012 local terms energy: -131.514882 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -611.716858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.716858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.836171 (E_RNA) where: Base-Base interactions energy: -442.966 where: short stacking energy: -169.769 Base-Backbone interact. energy: -0.003 local terms energy: -168.867773 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -602.340492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.340492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.425136 (E_RNA) where: Base-Base interactions energy: -439.243 where: short stacking energy: -172.009 Base-Backbone interact. energy: -0.001 local terms energy: -163.181175 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -48.986 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: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -597.107458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.107458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.246256 (E_RNA) where: Base-Base interactions energy: -437.828 where: short stacking energy: -164.501 Base-Backbone interact. energy: -0.001 local terms energy: -159.417491 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -51.372 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: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -594.266056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.266056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.541669 (E_RNA) where: Base-Base interactions energy: -435.103 where: short stacking energy: -168.072 Base-Backbone interact. energy: -0.042 local terms energy: -159.396514 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -50.704 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: 128 Temperature: 1.100000 Total energy: -573.760992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.760992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.999458 (E_RNA) where: Base-Base interactions energy: -426.898 where: short stacking energy: -165.735 Base-Backbone interact. energy: -0.161 local terms energy: -146.941177 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -534.266112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.266112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.921832 (E_RNA) where: Base-Base interactions energy: -404.101 where: short stacking energy: -149.395 Base-Backbone interact. energy: 2.246 local terms energy: -134.521391 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -518.005277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.005277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.386037 (E_RNA) where: Base-Base interactions energy: -388.143 where: short stacking energy: -137.020 Base-Backbone interact. energy: -0.583 local terms energy: -129.660093 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -464.282860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.282860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.144174 (E_RNA) where: Base-Base interactions energy: -351.709 where: short stacking energy: -138.336 Base-Backbone interact. energy: 0.773 local terms energy: -119.208460 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -38.411 Dist. restrs. and SS energy: 5.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -490.711970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.711970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.834509 (E_RNA) where: Base-Base interactions energy: -358.962 where: short stacking energy: -135.290 Base-Backbone interact. energy: 0.696 local terms energy: -136.568397 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -514.296152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.296152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.653654 (E_RNA) where: Base-Base interactions energy: -386.918 where: short stacking energy: -146.887 Base-Backbone interact. energy: -0.155 local terms energy: -130.580545 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: 3.358 (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: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -606.996247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.996247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.274583 (E_RNA) where: Base-Base interactions energy: -451.974 where: short stacking energy: -178.752 Base-Backbone interact. energy: -0.009 local terms energy: -155.291440 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -49.736 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: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -594.887610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.887610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.161870 (E_RNA) where: Base-Base interactions energy: -442.463 where: short stacking energy: -172.992 Base-Backbone interact. energy: -0.003 local terms energy: -152.696722 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -51.492 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: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -594.817771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.817771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.007223 (E_RNA) where: Base-Base interactions energy: -443.453 where: short stacking energy: -171.509 Base-Backbone interact. energy: -0.008 local terms energy: -151.545850 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -590.798060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.798060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.106802 (E_RNA) where: Base-Base interactions energy: -432.410 where: short stacking energy: -165.343 Base-Backbone interact. energy: -0.171 local terms energy: -158.526216 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -48.851 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: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -584.271376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.271376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.460284 (E_RNA) where: Base-Base interactions energy: -425.331 where: short stacking energy: -164.188 Base-Backbone interact. energy: -0.575 local terms energy: -158.554737 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -529.895002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.895002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.392591 (E_RNA) where: Base-Base interactions energy: -390.765 where: short stacking energy: -141.582 Base-Backbone interact. energy: 2.108 local terms energy: -141.747892 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -537.824757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.824757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.116243 (E_RNA) where: Base-Base interactions energy: -406.041 where: short stacking energy: -151.528 Base-Backbone interact. energy: 0.741 local terms energy: -133.076285 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: 0.291 (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: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -494.373496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.373496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.655423 (E_RNA) where: Base-Base interactions energy: -380.683 where: short stacking energy: -139.361 Base-Backbone interact. energy: 3.677 local terms energy: -118.649590 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -37.301 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: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -486.354945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.354945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.579772 (E_RNA) where: Base-Base interactions energy: -361.121 where: short stacking energy: -137.530 Base-Backbone interact. energy: 2.407 local terms energy: -128.866021 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -37.044 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -510.827486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.827486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.684268 (E_RNA) where: Base-Base interactions energy: -380.833 where: short stacking energy: -140.006 Base-Backbone interact. energy: -1.174 local terms energy: -129.677909 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -42.221 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -605.280491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.280491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.314751 (E_RNA) where: Base-Base interactions energy: -439.167 where: short stacking energy: -172.290 Base-Backbone interact. energy: -0.042 local terms energy: -166.105128 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -52.150 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -604.636700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.636700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.827339 (E_RNA) where: Base-Base interactions energy: -436.326 where: short stacking energy: -169.313 Base-Backbone interact. energy: -0.001 local terms energy: -168.617799 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -605.413205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.413205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.570235 (E_RNA) where: Base-Base interactions energy: -447.630 where: short stacking energy: -176.810 Base-Backbone interact. energy: -0.290 local terms energy: -157.650516 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -50.596 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: 130 Temperature: 1.050000 Total energy: -593.213737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.213737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.557173 (E_RNA) where: Base-Base interactions energy: -442.906 where: short stacking energy: -172.093 Base-Backbone interact. energy: -0.001 local terms energy: -152.766379 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.117 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -588.680304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.680304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.319863 (E_RNA) where: Base-Base interactions energy: -425.643 where: short stacking energy: -169.286 Base-Backbone interact. energy: -0.007 local terms energy: -166.511742 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.842 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -522.486916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.486916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.161685 (E_RNA) where: Base-Base interactions energy: -400.121 where: short stacking energy: -147.553 Base-Backbone interact. energy: 0.104 local terms energy: -123.401103 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 0.675 (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: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -512.971285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.971285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.156952 (E_RNA) where: Base-Base interactions energy: -367.501 where: short stacking energy: -146.055 Base-Backbone interact. energy: -0.536 local terms energy: -147.119617 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -40.595 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -513.402815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.402815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.701379 (E_RNA) where: Base-Base interactions energy: -386.205 where: short stacking energy: -139.963 Base-Backbone interact. energy: -0.307 local terms energy: -127.189532 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -538.185818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.185818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.203001 (E_RNA) where: Base-Base interactions energy: -399.595 where: short stacking energy: -152.802 Base-Backbone interact. energy: 0.836 local terms energy: -140.491633 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -43.823 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -470.354959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.354959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.909620 (E_RNA) where: Base-Base interactions energy: -351.119 where: short stacking energy: -133.242 Base-Backbone interact. energy: -0.181 local terms energy: -121.609573 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -606.583815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.583815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.670730 (E_RNA) where: Base-Base interactions energy: -450.776 where: short stacking energy: -170.844 Base-Backbone interact. energy: -0.125 local terms energy: -155.769563 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -596.772146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.772146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.017992 (E_RNA) where: Base-Base interactions energy: -426.206 where: short stacking energy: -161.706 Base-Backbone interact. energy: -0.001 local terms energy: -172.891330 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.081 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -596.876779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.876779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.110013 (E_RNA) where: Base-Base interactions energy: -440.219 where: short stacking energy: -173.460 Base-Backbone interact. energy: -0.001 local terms energy: -156.889841 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -48.042 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: 131 Temperature: 1.050000 Total energy: -603.794318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.794318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.037497 (E_RNA) where: Base-Base interactions energy: -435.357 where: short stacking energy: -168.640 Base-Backbone interact. energy: -0.281 local terms energy: -168.399128 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -49.664 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: 131 Temperature: 1.100000 Total energy: -578.580921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.580921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.949788 (E_RNA) where: Base-Base interactions energy: -429.767 where: short stacking energy: -162.776 Base-Backbone interact. energy: -0.321 local terms energy: -148.861916 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -47.884 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: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -512.015490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.015490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.836551 (E_RNA) where: Base-Base interactions energy: -376.471 where: short stacking energy: -134.630 Base-Backbone interact. energy: -0.042 local terms energy: -136.323960 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -40.304 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: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -540.132909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.132909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.741398 (E_RNA) where: Base-Base interactions energy: -399.033 where: short stacking energy: -139.819 Base-Backbone interact. energy: 1.503 local terms energy: -143.839676 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -40.433 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -520.466452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.466452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.198622 (E_RNA) where: Base-Base interactions energy: -388.283 where: short stacking energy: -142.807 Base-Backbone interact. energy: 0.730 local terms energy: -133.645409 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -43.187 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: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -520.498423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.498423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.149956 (E_RNA) where: Base-Base interactions energy: -385.778 where: short stacking energy: -146.184 Base-Backbone interact. energy: 0.470 local terms energy: -135.841265 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -40.766 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: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -460.546038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.546038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.491190 (E_RNA) where: Base-Base interactions energy: -328.502 where: short stacking energy: -122.405 Base-Backbone interact. energy: -0.205 local terms energy: -136.784303 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -33.112 Dist. restrs. and SS energy: 4.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -605.261682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.261682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.503170 (E_RNA) where: Base-Base interactions energy: -444.275 where: short stacking energy: -175.880 Base-Backbone interact. energy: -0.001 local terms energy: -161.227332 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -49.727 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: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -599.734644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.734644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.830861 (E_RNA) where: Base-Base interactions energy: -446.435 where: short stacking energy: -170.332 Base-Backbone interact. energy: -0.045 local terms energy: -153.350680 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -50.587 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: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -596.777072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.777072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.847817 (E_RNA) where: Base-Base interactions energy: -428.874 where: short stacking energy: -166.329 Base-Backbone interact. energy: -0.002 local terms energy: -168.208295 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -589.154688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.154688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.548769 (E_RNA) where: Base-Base interactions energy: -434.761 where: short stacking energy: -168.214 Base-Backbone interact. energy: -0.000 local terms energy: -154.787193 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -593.009866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.009866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.510066 (E_RNA) where: Base-Base interactions energy: -428.903 where: short stacking energy: -166.437 Base-Backbone interact. energy: -0.290 local terms energy: -164.317111 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -50.202 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: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -506.030908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.030908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.173217 (E_RNA) where: Base-Base interactions energy: -374.888 where: short stacking energy: -136.539 Base-Backbone interact. energy: -0.613 local terms energy: -131.671845 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -31.604 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -522.408422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.408422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.480970 (E_RNA) where: Base-Base interactions energy: -387.962 where: short stacking energy: -147.877 Base-Backbone interact. energy: -0.754 local terms energy: -134.765091 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -41.029 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: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -519.911041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.911041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.968012 (E_RNA) where: Base-Base interactions energy: -390.391 where: short stacking energy: -143.890 Base-Backbone interact. energy: -0.045 local terms energy: -131.209051 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -522.762732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.762732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.719414 (E_RNA) where: Base-Base interactions energy: -384.836 where: short stacking energy: -151.143 Base-Backbone interact. energy: -0.114 local terms energy: -139.256148 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -485.553014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.553014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.109275 (E_RNA) where: Base-Base interactions energy: -359.425 where: short stacking energy: -134.019 Base-Backbone interact. energy: 3.009 local terms energy: -132.693020 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -34.785 Dist. restrs. and SS energy: 3.556 (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: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -608.986177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.986177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.142334 (E_RNA) where: Base-Base interactions energy: -444.022 where: short stacking energy: -169.435 Base-Backbone interact. energy: -0.292 local terms energy: -164.827909 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -602.180643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.180643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.329260 (E_RNA) where: Base-Base interactions energy: -447.889 where: short stacking energy: -174.083 Base-Backbone interact. energy: -0.001 local terms energy: -155.892792 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -593.573990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.573990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.687148 (E_RNA) where: Base-Base interactions energy: -443.156 where: short stacking energy: -169.152 Base-Backbone interact. energy: -0.245 local terms energy: -151.546247 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.113 (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: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -593.603228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.603228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.779461 (E_RNA) where: Base-Base interactions energy: -437.947 where: short stacking energy: -168.140 Base-Backbone interact. energy: -0.000 local terms energy: -155.832074 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -47.550 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: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -584.474864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.474864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.549032 (E_RNA) where: Base-Base interactions energy: -435.259 where: short stacking energy: -168.166 Base-Backbone interact. energy: -0.019 local terms energy: -149.622144 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -526.867504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.867504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.417796 (E_RNA) where: Base-Base interactions energy: -391.699 where: short stacking energy: -142.585 Base-Backbone interact. energy: 0.990 local terms energy: -137.870662 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -508.564611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.564611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.465134 (E_RNA) where: Base-Base interactions energy: -374.212 where: short stacking energy: -143.382 Base-Backbone interact. energy: -0.007 local terms energy: -136.245629 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -38.101 Dist. restrs. and SS energy: 1.901 (S_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: 133 Temperature: 1.250000 Total energy: -520.210991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.210991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.561694 (E_RNA) where: Base-Base interactions energy: -389.800 where: short stacking energy: -145.181 Base-Backbone interact. energy: -0.034 local terms energy: -130.727779 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -500.975473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.975473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.210330 (E_RNA) where: Base-Base interactions energy: -377.311 where: short stacking energy: -136.415 Base-Backbone interact. energy: 0.517 local terms energy: -126.416326 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -34.801 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -475.922463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.922463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.172785 (E_RNA) where: Base-Base interactions energy: -347.101 where: short stacking energy: -124.281 Base-Backbone interact. energy: -1.249 local terms energy: -128.822906 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -34.868 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -605.549847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.549847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.642388 (E_RNA) where: Base-Base interactions energy: -440.018 where: short stacking energy: -171.255 Base-Backbone interact. energy: -0.001 local terms energy: -165.623636 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -50.792 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: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -604.577715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.577715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.899214 (E_RNA) where: Base-Base interactions energy: -436.701 where: short stacking energy: -169.805 Base-Backbone interact. energy: -0.001 local terms energy: -168.909777 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -598.038294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.038294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.323642 (E_RNA) where: Base-Base interactions energy: -440.141 where: short stacking energy: -170.119 Base-Backbone interact. energy: -0.002 local terms energy: -158.181465 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -606.622937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.622937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.999347 (E_RNA) where: Base-Base interactions energy: -441.057 where: short stacking energy: -171.310 Base-Backbone interact. energy: -0.000 local terms energy: -165.942156 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -51.233 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: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -586.810694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.810694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.984328 (E_RNA) where: Base-Base interactions energy: -423.513 where: short stacking energy: -163.061 Base-Backbone interact. energy: -0.000 local terms energy: -163.471247 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -540.054562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.054562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.586463 (E_RNA) where: Base-Base interactions energy: -411.416 where: short stacking energy: -154.711 Base-Backbone interact. energy: 2.044 local terms energy: -134.457681 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.243 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -530.283653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.283653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.635707 (E_RNA) where: Base-Base interactions energy: -398.160 where: short stacking energy: -142.613 Base-Backbone interact. energy: -0.341 local terms energy: -132.134824 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -43.144 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -497.003810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.003810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.883658 (E_RNA) where: Base-Base interactions energy: -373.353 where: short stacking energy: -140.329 Base-Backbone interact. energy: 0.994 local terms energy: -126.525158 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -480.608400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.608400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.624732 (E_RNA) where: Base-Base interactions energy: -359.585 where: short stacking energy: -132.243 Base-Backbone interact. energy: -0.748 local terms energy: -124.291544 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -35.974 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -485.143950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.143950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.998447 (E_RNA) where: Base-Base interactions energy: -355.774 where: short stacking energy: -132.599 Base-Backbone interact. energy: 1.706 local terms energy: -132.930851 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -606.577680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.577680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.964000 (E_RNA) where: Base-Base interactions energy: -447.376 where: short stacking energy: -176.226 Base-Backbone interact. energy: -0.001 local terms energy: -159.587367 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -50.840 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: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -603.485517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.485517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.724307 (E_RNA) where: Base-Base interactions energy: -436.422 where: short stacking energy: -172.328 Base-Backbone interact. energy: -0.000 local terms energy: -167.302102 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -591.365484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.365484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.585299 (E_RNA) where: Base-Base interactions energy: -436.935 where: short stacking energy: -170.342 Base-Backbone interact. energy: 0.282 local terms energy: -154.932115 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -49.896 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: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -591.011793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.011793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.224745 (E_RNA) where: Base-Base interactions energy: -435.639 where: short stacking energy: -168.748 Base-Backbone interact. energy: -0.239 local terms energy: -155.347345 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -50.651 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: 135 Temperature: 1.100000 Total energy: -593.211529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.211529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.407128 (E_RNA) where: Base-Base interactions energy: -436.417 where: short stacking energy: -166.816 Base-Backbone interact. energy: -0.002 local terms energy: -156.988701 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -51.165 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: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -525.662306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.662306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.128832 (E_RNA) where: Base-Base interactions energy: -401.185 where: short stacking energy: -147.564 Base-Backbone interact. energy: 3.142 local terms energy: -128.085389 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -41.531 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -511.293869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.293869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.523657 (E_RNA) where: Base-Base interactions energy: -382.530 where: short stacking energy: -143.394 Base-Backbone interact. energy: -0.364 local terms energy: -130.688362 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -511.876930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.876930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.828101 (E_RNA) where: Base-Base interactions energy: -370.726 where: short stacking energy: -132.305 Base-Backbone interact. energy: -0.037 local terms energy: -142.065633 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -484.093071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.093071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.647401 (E_RNA) where: Base-Base interactions energy: -361.148 where: short stacking energy: -139.282 Base-Backbone interact. energy: -0.397 local terms energy: -124.101941 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -34.052 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -466.026741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.026741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.861132 (E_RNA) where: Base-Base interactions energy: -347.968 where: short stacking energy: -129.981 Base-Backbone interact. energy: 5.457 local terms energy: -129.350651 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 5.834 (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: 136 Temperature: 0.900000 Total energy: -611.426765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.426765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.584198 (E_RNA) where: Base-Base interactions energy: -450.810 where: short stacking energy: -174.992 Base-Backbone interact. energy: -0.001 local terms energy: -160.773722 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -50.787 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: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -597.554736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.554736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.017244 (E_RNA) where: Base-Base interactions energy: -445.779 where: short stacking energy: -174.466 Base-Backbone interact. energy: -0.001 local terms energy: -152.237880 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -597.858774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.858774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.074288 (E_RNA) where: Base-Base interactions energy: -436.904 where: short stacking energy: -167.501 Base-Backbone interact. energy: -0.002 local terms energy: -161.168246 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -48.747 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: 136 Temperature: 1.050000 Total energy: -598.182491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.182491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.359632 (E_RNA) where: Base-Base interactions energy: -439.182 where: short stacking energy: -172.265 Base-Backbone interact. energy: -0.005 local terms energy: -159.172583 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -49.468 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: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -603.816098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.816098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.961730 (E_RNA) where: Base-Base interactions energy: -442.226 where: short stacking energy: -178.482 Base-Backbone interact. energy: -0.000 local terms energy: -162.085720 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -52.461 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -528.097570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.097570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.302920 (E_RNA) where: Base-Base interactions energy: -393.812 where: short stacking energy: -142.014 Base-Backbone interact. energy: 1.002 local terms energy: -136.120753 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -42.144 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -525.540307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.540307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.942438 (E_RNA) where: Base-Base interactions energy: -388.091 where: short stacking energy: -140.282 Base-Backbone interact. energy: -2.098 local terms energy: -135.753546 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -504.812545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.812545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.354689 (E_RNA) where: Base-Base interactions energy: -377.541 where: short stacking energy: -141.484 Base-Backbone interact. energy: -0.182 local terms energy: -128.631226 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -37.452 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: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -477.500891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.500891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.558722 (E_RNA) where: Base-Base interactions energy: -359.795 where: short stacking energy: -136.147 Base-Backbone interact. energy: 2.946 local terms energy: -123.710378 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -466.349056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.349056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.120147 (E_RNA) where: Base-Base interactions energy: -351.450 where: short stacking energy: -140.562 Base-Backbone interact. energy: 0.087 local terms energy: -120.454851 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -37.505 Dist. restrs. and SS energy: 4.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -608.140596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.140596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.295434 (E_RNA) where: Base-Base interactions energy: -440.340 where: short stacking energy: -170.868 Base-Backbone interact. energy: -0.001 local terms energy: -167.953820 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -52.024 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -608.876040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.876040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.220155 (E_RNA) where: Base-Base interactions energy: -446.073 where: short stacking energy: -175.871 Base-Backbone interact. energy: -0.007 local terms energy: -163.140256 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -49.803 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: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -591.872680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.872680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.273806 (E_RNA) where: Base-Base interactions energy: -443.546 where: short stacking energy: -171.934 Base-Backbone interact. energy: -0.005 local terms energy: -148.723459 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -591.152895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.152895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.490441 (E_RNA) where: Base-Base interactions energy: -435.457 where: short stacking energy: -164.051 Base-Backbone interact. energy: 1.764 local terms energy: -157.928255 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -583.219620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.219620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.722194 (E_RNA) where: Base-Base interactions energy: -421.910 where: short stacking energy: -161.974 Base-Backbone interact. energy: -0.001 local terms energy: -161.811568 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -49.008 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: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -541.734139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.734139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.187488 (E_RNA) where: Base-Base interactions energy: -406.896 where: short stacking energy: -153.022 Base-Backbone interact. energy: 1.886 local terms energy: -138.218945 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -514.255502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.255502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.159116 (E_RNA) where: Base-Base interactions energy: -385.509 where: short stacking energy: -139.484 Base-Backbone interact. energy: 0.690 local terms energy: -132.340330 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 2.904 (S_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: 137 Temperature: 1.250000 Total energy: -514.624355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.624355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.212773 (E_RNA) where: Base-Base interactions energy: -368.057 where: short stacking energy: -137.154 Base-Backbone interact. energy: -0.602 local terms energy: -149.553495 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -40.596 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -456.216991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.216991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.541496 (E_RNA) where: Base-Base interactions energy: -335.885 where: short stacking energy: -128.461 Base-Backbone interact. energy: 1.309 local terms energy: -124.964997 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -36.283 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -477.753667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.753667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.323982 (E_RNA) where: Base-Base interactions energy: -358.276 where: short stacking energy: -133.116 Base-Backbone interact. energy: 4.609 local terms energy: -125.656512 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -35.826 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -604.518097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.518097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.708436 (E_RNA) where: Base-Base interactions energy: -441.895 where: short stacking energy: -172.313 Base-Backbone interact. energy: -0.003 local terms energy: -163.003333 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -598.400474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.400474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.819822 (E_RNA) where: Base-Base interactions energy: -436.397 where: short stacking energy: -175.608 Base-Backbone interact. energy: -0.001 local terms energy: -162.421800 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -593.743606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.743606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.114992 (E_RNA) where: Base-Base interactions energy: -432.867 where: short stacking energy: -167.864 Base-Backbone interact. energy: -0.002 local terms energy: -161.245205 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -48.367 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: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -581.512433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.512433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.104962 (E_RNA) where: Base-Base interactions energy: -438.633 where: short stacking energy: -168.377 Base-Backbone interact. energy: -0.003 local terms energy: -143.469171 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -578.368494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.368494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.573659 (E_RNA) where: Base-Base interactions energy: -425.236 where: short stacking energy: -167.011 Base-Backbone interact. energy: -0.291 local terms energy: -153.046947 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -50.817 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: 138 Temperature: 1.150000 Total energy: -535.652587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.652587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.443678 (E_RNA) where: Base-Base interactions energy: -395.741 where: short stacking energy: -149.212 Base-Backbone interact. energy: -0.029 local terms energy: -141.459327 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -519.130468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.130468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.443362 (E_RNA) where: Base-Base interactions energy: -379.174 where: short stacking energy: -143.592 Base-Backbone interact. energy: 0.046 local terms energy: -141.315626 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -521.164659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.164659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.929075 (E_RNA) where: Base-Base interactions energy: -403.633 where: short stacking energy: -149.438 Base-Backbone interact. energy: -0.049 local terms energy: -118.247541 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -37.435 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: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -486.376243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.376243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.396917 (E_RNA) where: Base-Base interactions energy: -357.680 where: short stacking energy: -133.988 Base-Backbone interact. energy: 1.531 local terms energy: -134.247555 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -32.677 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -485.622130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.622130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.743283 (E_RNA) where: Base-Base interactions energy: -375.564 where: short stacking energy: -148.666 Base-Backbone interact. energy: 0.696 local terms energy: -112.875513 where: bonds (distance) C4'-P energy: -8.773 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -42.074 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -600.563011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.563011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.133697 (E_RNA) where: Base-Base interactions energy: -441.333 where: short stacking energy: -172.959 Base-Backbone interact. energy: -0.010 local terms energy: -159.875711 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -608.501787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.501787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.757684 (E_RNA) where: Base-Base interactions energy: -440.238 where: short stacking energy: -173.366 Base-Backbone interact. energy: -0.000 local terms energy: -168.519687 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -590.443466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.443466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.702612 (E_RNA) where: Base-Base interactions energy: -432.166 where: short stacking energy: -166.837 Base-Backbone interact. energy: -0.122 local terms energy: -158.414827 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -49.487 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: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -580.764727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.764727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.296376 (E_RNA) where: Base-Base interactions energy: -424.365 where: short stacking energy: -166.262 Base-Backbone interact. energy: 0.034 local terms energy: -156.965179 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -582.262058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.262058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.677419 (E_RNA) where: Base-Base interactions energy: -428.639 where: short stacking energy: -162.492 Base-Backbone interact. energy: -0.002 local terms energy: -154.231059 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -527.343876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.343876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.816092 (E_RNA) where: Base-Base interactions energy: -387.180 where: short stacking energy: -150.005 Base-Backbone interact. energy: -0.117 local terms energy: -141.703107 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -43.614 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -512.385203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.385203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.950426 (E_RNA) where: Base-Base interactions energy: -381.354 where: short stacking energy: -145.755 Base-Backbone interact. energy: -0.063 local terms energy: -132.533654 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -497.860725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.860725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.351572 (E_RNA) where: Base-Base interactions energy: -363.152 where: short stacking energy: -132.456 Base-Backbone interact. energy: -0.891 local terms energy: -136.308463 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -495.047184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.047184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.395737 (E_RNA) where: Base-Base interactions energy: -365.710 where: short stacking energy: -137.605 Base-Backbone interact. energy: -1.746 local terms energy: -127.939736 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -40.597 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: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -554.000666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.000666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.312322 (E_RNA) where: Base-Base interactions energy: -404.731 where: short stacking energy: -156.778 Base-Backbone interact. energy: -0.001 local terms energy: -149.580942 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -47.560 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: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -610.016572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.016572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.076258 (E_RNA) where: Base-Base interactions energy: -446.065 where: short stacking energy: -171.108 Base-Backbone interact. energy: -0.242 local terms energy: -163.769038 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -611.806054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.806054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.111346 (E_RNA) where: Base-Base interactions energy: -440.111 where: short stacking energy: -173.716 Base-Backbone interact. energy: -0.001 local terms energy: -171.999123 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -52.947 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: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -597.462686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.462686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.887029 (E_RNA) where: Base-Base interactions energy: -433.147 where: short stacking energy: -169.392 Base-Backbone interact. energy: -0.000 local terms energy: -164.739641 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -50.271 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: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -583.634360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.634360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.785569 (E_RNA) where: Base-Base interactions energy: -418.503 where: short stacking energy: -158.206 Base-Backbone interact. energy: -0.001 local terms energy: -165.281827 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -582.611188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.611188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.786516 (E_RNA) where: Base-Base interactions energy: -432.472 where: short stacking energy: -168.321 Base-Backbone interact. energy: -0.282 local terms energy: -150.032582 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -47.100 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: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -535.660371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.660371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.067809 (E_RNA) where: Base-Base interactions energy: -396.956 where: short stacking energy: -145.603 Base-Backbone interact. energy: -1.038 local terms energy: -138.073426 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -508.042803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.042803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.130863 (E_RNA) where: Base-Base interactions energy: -383.913 where: short stacking energy: -148.998 Base-Backbone interact. energy: -0.337 local terms energy: -125.880888 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -486.891621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.891621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.744450 (E_RNA) where: Base-Base interactions energy: -373.106 where: short stacking energy: -140.272 Base-Backbone interact. energy: 0.759 local terms energy: -120.397537 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -35.267 Dist. restrs. and SS energy: 5.853 (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: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -561.895782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.895782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.058604 (E_RNA) where: Base-Base interactions energy: -415.826 where: short stacking energy: -155.598 Base-Backbone interact. energy: -0.013 local terms energy: -146.446232 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -517.805588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.805588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.285520 (E_RNA) where: Base-Base interactions energy: -378.837 where: short stacking energy: -137.650 Base-Backbone interact. energy: -1.054 local terms energy: -138.394686 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -40.214 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -605.848838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.848838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.922937 (E_RNA) where: Base-Base interactions energy: -446.351 where: short stacking energy: -173.691 Base-Backbone interact. energy: 0.128 local terms energy: -159.699906 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -48.855 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: 141 Temperature: 0.950000 Total energy: -599.845902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.845902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.247715 (E_RNA) where: Base-Base interactions energy: -439.576 where: short stacking energy: -173.492 Base-Backbone interact. energy: -0.001 local terms energy: -160.670595 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -52.597 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: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -602.675340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.675340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.837637 (E_RNA) where: Base-Base interactions energy: -447.513 where: short stacking energy: -172.384 Base-Backbone interact. energy: -0.002 local terms energy: -155.322601 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -49.557 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: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -590.756775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.756775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.201746 (E_RNA) where: Base-Base interactions energy: -440.750 where: short stacking energy: -176.460 Base-Backbone interact. energy: -0.002 local terms energy: -151.011191 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -591.475919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.475919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.034321 (E_RNA) where: Base-Base interactions energy: -431.605 where: short stacking energy: -170.132 Base-Backbone interact. energy: -0.041 local terms energy: -161.221983 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -514.645861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.645861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.340084 (E_RNA) where: Base-Base interactions energy: -373.530 where: short stacking energy: -142.418 Base-Backbone interact. energy: -0.246 local terms energy: -142.564311 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 1.694 (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: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -524.168378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.168378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.397340 (E_RNA) where: Base-Base interactions energy: -390.412 where: short stacking energy: -149.984 Base-Backbone interact. energy: -1.415 local terms energy: -134.569913 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -42.807 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -571.690018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.690018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.939287 (E_RNA) where: Base-Base interactions energy: -428.533 where: short stacking energy: -165.600 Base-Backbone interact. energy: -0.002 local terms energy: -143.404662 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -494.431197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.431197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.256477 (E_RNA) where: Base-Base interactions energy: -370.019 where: short stacking energy: -133.074 Base-Backbone interact. energy: 2.124 local terms energy: -127.361464 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -38.075 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -503.331695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.331695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.762532 (E_RNA) where: Base-Base interactions energy: -359.433 where: short stacking energy: -128.670 Base-Backbone interact. energy: 0.412 local terms energy: -144.740758 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -41.103 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: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -609.684847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.684847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.967198 (E_RNA) where: Base-Base interactions energy: -446.012 where: short stacking energy: -171.242 Base-Backbone interact. energy: -0.001 local terms energy: -163.954267 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -602.183961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.183961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.424393 (E_RNA) where: Base-Base interactions energy: -446.049 where: short stacking energy: -173.991 Base-Backbone interact. energy: -0.001 local terms energy: -156.374410 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -596.954041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.954041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.143148 (E_RNA) where: Base-Base interactions energy: -438.096 where: short stacking energy: -170.811 Base-Backbone interact. energy: -0.001 local terms energy: -159.046101 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -581.376179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.376179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.911785 (E_RNA) where: Base-Base interactions energy: -432.392 where: short stacking energy: -167.852 Base-Backbone interact. energy: 0.295 local terms energy: -150.075803 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -587.794201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.794201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.026484 (E_RNA) where: Base-Base interactions energy: -435.979 where: short stacking energy: -171.509 Base-Backbone interact. energy: -0.575 local terms energy: -151.472810 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -531.014374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.014374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.306114 (E_RNA) where: Base-Base interactions energy: -395.594 where: short stacking energy: -149.805 Base-Backbone interact. energy: 0.152 local terms energy: -136.863657 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -582.168242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.168242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.403262 (E_RNA) where: Base-Base interactions energy: -428.976 where: short stacking energy: -165.617 Base-Backbone interact. energy: -0.127 local terms energy: -153.300613 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -507.680035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.680035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.121254 (E_RNA) where: Base-Base interactions energy: -382.704 where: short stacking energy: -137.407 Base-Backbone interact. energy: -0.115 local terms energy: -125.302013 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -38.934 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: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -492.515191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.515191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.117197 (E_RNA) where: Base-Base interactions energy: -380.524 where: short stacking energy: -134.343 Base-Backbone interact. energy: 1.998 local terms energy: -114.591709 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -34.964 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: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -472.351800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.351800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.360331 (E_RNA) where: Base-Base interactions energy: -352.836 where: short stacking energy: -135.106 Base-Backbone interact. energy: -0.433 local terms energy: -124.091025 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -613.786690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.786690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.956345 (E_RNA) where: Base-Base interactions energy: -447.478 where: short stacking energy: -177.062 Base-Backbone interact. energy: -0.001 local terms energy: -169.108927 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.632 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -602.035025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.035025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.149189 (E_RNA) where: Base-Base interactions energy: -438.947 where: short stacking energy: -167.951 Base-Backbone interact. energy: -0.003 local terms energy: -163.200143 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -50.272 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: 143 Temperature: 1.000000 Total energy: -594.741335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.741335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.268639 (E_RNA) where: Base-Base interactions energy: -438.729 where: short stacking energy: -171.403 Base-Backbone interact. energy: -0.001 local terms energy: -156.538703 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -600.883963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.883963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.091746 (E_RNA) where: Base-Base interactions energy: -440.960 where: short stacking energy: -171.734 Base-Backbone interact. energy: -0.002 local terms energy: -160.130041 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -578.867499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.867499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.131414 (E_RNA) where: Base-Base interactions energy: -423.167 where: short stacking energy: -163.030 Base-Backbone interact. energy: -0.033 local terms energy: -155.932174 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -579.564575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.564575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.705402 (E_RNA) where: Base-Base interactions energy: -432.403 where: short stacking energy: -167.564 Base-Backbone interact. energy: -0.015 local terms energy: -147.287965 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -520.930888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.930888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.623838 (E_RNA) where: Base-Base interactions energy: -377.798 where: short stacking energy: -143.509 Base-Backbone interact. energy: -0.129 local terms energy: -143.697131 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -507.872406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.872406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.396884 (E_RNA) where: Base-Base interactions energy: -379.146 where: short stacking energy: -146.070 Base-Backbone interact. energy: 0.739 local terms energy: -129.989914 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -36.767 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: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -494.478082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.478082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.548397 (E_RNA) where: Base-Base interactions energy: -368.168 where: short stacking energy: -136.988 Base-Backbone interact. energy: 4.605 local terms energy: -134.985722 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -40.716 Dist. restrs. and SS energy: 4.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -487.633379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.633379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.535029 (E_RNA) where: Base-Base interactions energy: -360.173 where: short stacking energy: -133.559 Base-Backbone interact. energy: -0.108 local terms energy: -130.253531 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -589.422515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.422515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.711048 (E_RNA) where: Base-Base interactions energy: -434.970 where: short stacking energy: -168.613 Base-Backbone interact. energy: -0.002 local terms energy: -154.738941 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -604.712019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.712019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.771613 (E_RNA) where: Base-Base interactions energy: -446.371 where: short stacking energy: -171.936 Base-Backbone interact. energy: -0.013 local terms energy: -159.819953 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -597.464905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.464905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.517026 (E_RNA) where: Base-Base interactions energy: -438.546 where: short stacking energy: -167.425 Base-Backbone interact. energy: -0.000 local terms energy: -158.970237 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -597.584057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.584057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.741672 (E_RNA) where: Base-Base interactions energy: -441.675 where: short stacking energy: -170.778 Base-Backbone interact. energy: -0.001 local terms energy: -156.065818 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -50.851 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: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -588.544792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.544792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.937193 (E_RNA) where: Base-Base interactions energy: -429.490 where: short stacking energy: -163.655 Base-Backbone interact. energy: -0.001 local terms energy: -159.446856 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -574.798100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.798100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.219604 (E_RNA) where: Base-Base interactions energy: -427.844 where: short stacking energy: -165.547 Base-Backbone interact. energy: -0.006 local terms energy: -147.369478 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -513.073888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.073888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.504796 (E_RNA) where: Base-Base interactions energy: -385.413 where: short stacking energy: -139.553 Base-Backbone interact. energy: -0.384 local terms energy: -128.707578 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -41.699 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -516.603338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.603338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.190921 (E_RNA) where: Base-Base interactions energy: -382.800 where: short stacking energy: -141.598 Base-Backbone interact. energy: -0.537 local terms energy: -134.853988 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -34.970 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -480.774415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.774415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.946737 (E_RNA) where: Base-Base interactions energy: -361.255 where: short stacking energy: -132.392 Base-Backbone interact. energy: -0.376 local terms energy: -123.316429 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 4.172 (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: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -480.506037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.506037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.979767 (E_RNA) where: Base-Base interactions energy: -358.170 where: short stacking energy: -131.569 Base-Backbone interact. energy: -1.461 local terms energy: -121.348904 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -33.665 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: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -604.015052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.015052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.115547 (E_RNA) where: Base-Base interactions energy: -434.220 where: short stacking energy: -166.632 Base-Backbone interact. energy: -0.003 local terms energy: -170.732651 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -606.129735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.129735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.360381 (E_RNA) where: Base-Base interactions energy: -438.878 where: short stacking energy: -176.115 Base-Backbone interact. energy: -0.001 local terms energy: -167.481316 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -50.182 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: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -595.454950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.454950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.675030 (E_RNA) where: Base-Base interactions energy: -421.885 where: short stacking energy: -161.360 Base-Backbone interact. energy: -0.582 local terms energy: -173.705109 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -599.375011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.375011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.600276 (E_RNA) where: Base-Base interactions energy: -435.222 where: short stacking energy: -171.794 Base-Backbone interact. energy: -0.122 local terms energy: -164.256022 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -52.730 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -574.919482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.919482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.322395 (E_RNA) where: Base-Base interactions energy: -429.483 where: short stacking energy: -163.656 Base-Backbone interact. energy: -0.002 local terms energy: -145.837952 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -46.375 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -582.896236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.896236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.217777 (E_RNA) where: Base-Base interactions energy: -420.977 where: short stacking energy: -157.384 Base-Backbone interact. energy: -0.006 local terms energy: -162.234672 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -527.390057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.390057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.094893 (E_RNA) where: Base-Base interactions energy: -385.547 where: short stacking energy: -142.271 Base-Backbone interact. energy: -0.519 local terms energy: -142.028110 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -43.010 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: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -495.674128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.674128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.079697 (E_RNA) where: Base-Base interactions energy: -359.525 where: short stacking energy: -123.962 Base-Backbone interact. energy: 2.152 local terms energy: -138.706293 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -497.327336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.327336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.978428 (E_RNA) where: Base-Base interactions energy: -359.080 where: short stacking energy: -135.651 Base-Backbone interact. energy: 0.883 local terms energy: -142.781889 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -38.935 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -488.446225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.446225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.685649 (E_RNA) where: Base-Base interactions energy: -374.371 where: short stacking energy: -140.170 Base-Backbone interact. energy: -1.469 local terms energy: -117.845305 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -14.005 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 5.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -612.376236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.376236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.916165 (E_RNA) where: Base-Base interactions energy: -440.832 where: short stacking energy: -171.636 Base-Backbone interact. energy: -0.000 local terms energy: -172.083648 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -52.996 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: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -602.572302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.572302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.693109 (E_RNA) where: Base-Base interactions energy: -449.769 where: short stacking energy: -170.449 Base-Backbone interact. energy: -0.001 local terms energy: -152.922732 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -607.572948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.572948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.901120 (E_RNA) where: Base-Base interactions energy: -439.105 where: short stacking energy: -170.042 Base-Backbone interact. energy: 0.518 local terms energy: -169.313935 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -50.485 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: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -588.741987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.741987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.227796 (E_RNA) where: Base-Base interactions energy: -437.106 where: short stacking energy: -174.838 Base-Backbone interact. energy: -0.014 local terms energy: -152.107321 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -584.377766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.377766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.635092 (E_RNA) where: Base-Base interactions energy: -426.884 where: short stacking energy: -161.914 Base-Backbone interact. energy: -0.008 local terms energy: -157.743894 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -51.255 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: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -564.534472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.534472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.993928 (E_RNA) where: Base-Base interactions energy: -419.621 where: short stacking energy: -154.878 Base-Backbone interact. energy: -0.239 local terms energy: -145.133844 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -508.046295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.046295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.363143 (E_RNA) where: Base-Base interactions energy: -384.113 where: short stacking energy: -142.042 Base-Backbone interact. energy: 0.790 local terms energy: -127.040247 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -507.689586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.689586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.640860 (E_RNA) where: Base-Base interactions energy: -379.765 where: short stacking energy: -141.161 Base-Backbone interact. energy: 1.908 local terms energy: -130.784213 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -493.087143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.087143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.798182 (E_RNA) where: Base-Base interactions energy: -361.576 where: short stacking energy: -131.151 Base-Backbone interact. energy: 1.415 local terms energy: -133.636484 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -480.499526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.499526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.206393 (E_RNA) where: Base-Base interactions energy: -358.671 where: short stacking energy: -128.186 Base-Backbone interact. energy: 1.726 local terms energy: -124.261078 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -607.330595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.330595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.469569 (E_RNA) where: Base-Base interactions energy: -443.073 where: short stacking energy: -169.586 Base-Backbone interact. energy: -0.123 local terms energy: -164.273237 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -605.825975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.825975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.595959 (E_RNA) where: Base-Base interactions energy: -442.309 where: short stacking energy: -175.237 Base-Backbone interact. energy: -0.000 local terms energy: -164.286831 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -52.535 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: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -590.614992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.614992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.114672 (E_RNA) where: Base-Base interactions energy: -435.079 where: short stacking energy: -167.616 Base-Backbone interact. energy: -0.002 local terms energy: -156.375773 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -585.083470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.083470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.561159 (E_RNA) where: Base-Base interactions energy: -436.383 where: short stacking energy: -167.867 Base-Backbone interact. energy: -0.165 local terms energy: -149.013194 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -588.318559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.318559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.531364 (E_RNA) where: Base-Base interactions energy: -436.451 where: short stacking energy: -170.337 Base-Backbone interact. energy: -0.002 local terms energy: -152.078516 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -571.156907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.156907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.548759 (E_RNA) where: Base-Base interactions energy: -425.711 where: short stacking energy: -166.341 Base-Backbone interact. energy: -0.179 local terms energy: -145.659061 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -50.458 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: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -514.126587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.126587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.840170 (E_RNA) where: Base-Base interactions energy: -386.845 where: short stacking energy: -142.356 Base-Backbone interact. energy: 0.035 local terms energy: -130.029611 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: 2.714 (S_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: -508.288802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.288802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.226252 (E_RNA) where: Base-Base interactions energy: -367.462 where: short stacking energy: -139.054 Base-Backbone interact. energy: 0.183 local terms energy: -142.947120 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -502.106135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.106135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.327929 (E_RNA) where: Base-Base interactions energy: -373.119 where: short stacking energy: -139.357 Base-Backbone interact. energy: 0.359 local terms energy: -129.567957 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -40.085 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: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -475.038457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.038457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.382495 (E_RNA) where: Base-Base interactions energy: -359.488 where: short stacking energy: -133.201 Base-Backbone interact. energy: -0.404 local terms energy: -118.490954 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -34.418 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -610.442312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.442312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.670095 (E_RNA) where: Base-Base interactions energy: -440.302 where: short stacking energy: -169.587 Base-Backbone interact. energy: -0.000 local terms energy: -170.367303 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -600.585703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.585703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.687657 (E_RNA) where: Base-Base interactions energy: -441.985 where: short stacking energy: -170.984 Base-Backbone interact. energy: -0.001 local terms energy: -158.702088 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -49.109 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: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -591.245622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.245622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.326172 (E_RNA) where: Base-Base interactions energy: -435.429 where: short stacking energy: -169.979 Base-Backbone interact. energy: -0.002 local terms energy: -155.896106 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -50.686 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: 148 Temperature: 1.050000 Total energy: -592.150860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.150860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.383704 (E_RNA) where: Base-Base interactions energy: -430.670 where: short stacking energy: -168.072 Base-Backbone interact. energy: -0.010 local terms energy: -161.703396 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -580.744648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.744648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.988912 (E_RNA) where: Base-Base interactions energy: -428.652 where: short stacking energy: -160.164 Base-Backbone interact. energy: 0.323 local terms energy: -152.659797 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -48.096 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: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -568.850960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.850960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.496783 (E_RNA) where: Base-Base interactions energy: -421.038 where: short stacking energy: -163.054 Base-Backbone interact. energy: -0.058 local terms energy: -148.400406 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -47.789 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: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -508.805914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.805914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.356202 (E_RNA) where: Base-Base interactions energy: -376.143 where: short stacking energy: -140.267 Base-Backbone interact. energy: -0.255 local terms energy: -134.957957 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -504.482658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.482658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.263073 (E_RNA) where: Base-Base interactions energy: -366.553 where: short stacking energy: -140.317 Base-Backbone interact. energy: 2.074 local terms energy: -144.784004 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -37.567 Dist. restrs. and SS energy: 4.780 (S_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: 148 Temperature: 1.300000 Total energy: -501.537338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.537338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.547547 (E_RNA) where: Base-Base interactions energy: -385.102 where: short stacking energy: -144.092 Base-Backbone interact. energy: -0.979 local terms energy: -118.467402 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -36.162 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: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -488.975023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.975023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.908430 (E_RNA) where: Base-Base interactions energy: -370.448 where: short stacking energy: -139.810 Base-Backbone interact. energy: -0.253 local terms energy: -119.666815 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -608.029958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.029958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.144223 (E_RNA) where: Base-Base interactions energy: -441.807 where: short stacking energy: -172.282 Base-Backbone interact. energy: -0.000 local terms energy: -166.337326 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -599.045997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.045997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.293089 (E_RNA) where: Base-Base interactions energy: -425.734 where: short stacking energy: -164.244 Base-Backbone interact. energy: -0.002 local terms energy: -173.557753 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -593.911343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.911343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.303923 (E_RNA) where: Base-Base interactions energy: -432.021 where: short stacking energy: -169.837 Base-Backbone interact. energy: -0.003 local terms energy: -162.279590 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -51.304 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: 149 Temperature: 1.050000 Total energy: -576.784293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.784293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.984852 (E_RNA) where: Base-Base interactions energy: -431.026 where: short stacking energy: -163.749 Base-Backbone interact. energy: -0.014 local terms energy: -146.050724 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -584.609330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.609330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.709269 (E_RNA) where: Base-Base interactions energy: -436.984 where: short stacking energy: -170.977 Base-Backbone interact. energy: -0.129 local terms energy: -150.073522 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -46.023 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.477 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -568.287326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.287326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.626826 (E_RNA) where: Base-Base interactions energy: -423.991 where: short stacking energy: -163.134 Base-Backbone interact. energy: -0.002 local terms energy: -144.633607 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -14.509 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -47.014 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: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -509.748088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.748088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.093186 (E_RNA) where: Base-Base interactions energy: -378.644 where: short stacking energy: -139.540 Base-Backbone interact. energy: -0.047 local terms energy: -134.401820 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -496.878302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.878302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.401093 (E_RNA) where: Base-Base interactions energy: -368.206 where: short stacking energy: -140.614 Base-Backbone interact. energy: 0.905 local terms energy: -131.100568 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -497.244415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.244415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.518839 (E_RNA) where: Base-Base interactions energy: -371.870 where: short stacking energy: -139.505 Base-Backbone interact. energy: -0.828 local terms energy: -126.821200 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -500.917169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.917169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.922183 (E_RNA) where: Base-Base interactions energy: -364.418 where: short stacking energy: -135.990 Base-Backbone interact. energy: -0.141 local terms energy: -137.387721 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -41.795 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -602.386600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.386600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.502750 (E_RNA) where: Base-Base interactions energy: -439.095 where: short stacking energy: -168.958 Base-Backbone interact. energy: -0.001 local terms energy: -163.406404 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -604.253258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.253258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.674703 (E_RNA) where: Base-Base interactions energy: -441.850 where: short stacking energy: -170.514 Base-Backbone interact. energy: -0.001 local terms energy: -162.823917 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -579.192321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.192321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.475278 (E_RNA) where: Base-Base interactions energy: -429.169 where: short stacking energy: -162.451 Base-Backbone interact. energy: -0.001 local terms energy: -150.305037 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -581.678102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.678102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.176402 (E_RNA) where: Base-Base interactions energy: -427.501 where: short stacking energy: -161.161 Base-Backbone interact. energy: -0.211 local terms energy: -154.464425 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -575.867664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.867664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.377344 (E_RNA) where: Base-Base interactions energy: -418.572 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.004 local terms energy: -157.802118 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -48.919 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: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -568.005002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.005002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.375861 (E_RNA) where: Base-Base interactions energy: -419.704 where: short stacking energy: -163.797 Base-Backbone interact. energy: -0.005 local terms energy: -148.666557 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -47.382 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: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -510.370960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.370960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.295599 (E_RNA) where: Base-Base interactions energy: -381.372 where: short stacking energy: -133.509 Base-Backbone interact. energy: -0.373 local terms energy: -132.550722 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: 3.925 (S_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: 150 Temperature: 1.250000 Total energy: -508.108719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.108719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.606592 (E_RNA) where: Base-Base interactions energy: -381.978 where: short stacking energy: -148.802 Base-Backbone interact. energy: 1.609 local terms energy: -130.237481 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -510.252424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.252424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.942854 (E_RNA) where: Base-Base interactions energy: -380.542 where: short stacking energy: -143.142 Base-Backbone interact. energy: -0.495 local terms energy: -129.917695 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -480.348846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.348846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.173309 (E_RNA) where: Base-Base interactions energy: -364.267 where: short stacking energy: -138.390 Base-Backbone interact. energy: 3.027 local terms energy: -119.933188 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -35.439 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -605.036523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.036523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.076682 (E_RNA) where: Base-Base interactions energy: -440.256 where: short stacking energy: -164.841 Base-Backbone interact. energy: -0.001 local terms energy: -164.819801 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -50.055 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: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -592.257167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.257167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.448148 (E_RNA) where: Base-Base interactions energy: -432.854 where: short stacking energy: -169.987 Base-Backbone interact. energy: -0.124 local terms energy: -160.121267 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.191 (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: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -604.374108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.374108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.665571 (E_RNA) where: Base-Base interactions energy: -439.866 where: short stacking energy: -169.505 Base-Backbone interact. energy: -0.001 local terms energy: -164.798414 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -592.147613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.147613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.407085 (E_RNA) where: Base-Base interactions energy: -430.895 where: short stacking energy: -164.736 Base-Backbone interact. energy: -0.569 local terms energy: -160.943134 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -580.992476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.992476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.241690 (E_RNA) where: Base-Base interactions energy: -433.985 where: short stacking energy: -165.236 Base-Backbone interact. energy: -0.326 local terms energy: -146.931169 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -49.142 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: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -522.808213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.808213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.714140 (E_RNA) where: Base-Base interactions energy: -387.098 where: short stacking energy: -147.458 Base-Backbone interact. energy: -0.333 local terms energy: -137.282683 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -37.792 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: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -562.803535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.803535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.157462 (E_RNA) where: Base-Base interactions energy: -420.313 where: short stacking energy: -159.681 Base-Backbone interact. energy: -0.002 local terms energy: -142.842191 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -498.751812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.751812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.951377 (E_RNA) where: Base-Base interactions energy: -370.319 where: short stacking energy: -137.187 Base-Backbone interact. energy: -0.663 local terms energy: -132.969854 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 5.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -481.834260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.834260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.670520 (E_RNA) where: Base-Base interactions energy: -348.470 where: short stacking energy: -128.829 Base-Backbone interact. energy: -0.962 local terms energy: -134.238674 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -40.892 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -517.853937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.853937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.089074 (E_RNA) where: Base-Base interactions energy: -376.510 where: short stacking energy: -135.544 Base-Backbone interact. energy: 2.006 local terms energy: -144.584867 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 1.235 (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: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -602.720686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.720686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.961040 (E_RNA) where: Base-Base interactions energy: -439.599 where: short stacking energy: -171.585 Base-Backbone interact. energy: -0.001 local terms energy: -163.360792 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -50.961 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: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -593.642574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.642574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.722352 (E_RNA) where: Base-Base interactions energy: -436.044 where: short stacking energy: -165.000 Base-Backbone interact. energy: 0.615 local terms energy: -158.293210 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -586.558108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.558108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.978098 (E_RNA) where: Base-Base interactions energy: -429.189 where: short stacking energy: -168.260 Base-Backbone interact. energy: -0.001 local terms energy: -157.788650 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -52.368 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: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -587.031460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.031460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.347247 (E_RNA) where: Base-Base interactions energy: -432.318 where: short stacking energy: -168.735 Base-Backbone interact. energy: -0.001 local terms energy: -155.028860 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -50.779 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: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -585.805170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.805170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.447988 (E_RNA) where: Base-Base interactions energy: -430.835 where: short stacking energy: -168.263 Base-Backbone interact. energy: -0.316 local terms energy: -155.436546 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -539.797434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.797434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.546658 (E_RNA) where: Base-Base interactions energy: -396.354 where: short stacking energy: -146.943 Base-Backbone interact. energy: 1.907 local terms energy: -146.099260 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -41.477 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -568.745971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.745971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.910202 (E_RNA) where: Base-Base interactions energy: -424.594 where: short stacking energy: -158.738 Base-Backbone interact. energy: 1.399 local terms energy: -145.716070 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -48.604 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: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -490.666081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.666081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.648735 (E_RNA) where: Base-Base interactions energy: -372.182 where: short stacking energy: -143.829 Base-Backbone interact. energy: -0.104 local terms energy: -119.363143 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -12.352 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -34.986 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -496.978517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.978517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.637523 (E_RNA) where: Base-Base interactions energy: -383.185 where: short stacking energy: -139.296 Base-Backbone interact. energy: -0.234 local terms energy: -114.218561 where: bonds (distance) C4'-P energy: -10.381 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -38.306 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: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -489.504115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.504115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.822327 (E_RNA) where: Base-Base interactions energy: -366.857 where: short stacking energy: -130.120 Base-Backbone interact. energy: 0.533 local terms energy: -126.498607 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -611.744557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.744557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.791335 (E_RNA) where: Base-Base interactions energy: -444.502 where: short stacking energy: -170.526 Base-Backbone interact. energy: -0.001 local terms energy: -167.288444 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -48.818 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: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -603.324694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.324694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.419092 (E_RNA) where: Base-Base interactions energy: -442.583 where: short stacking energy: -167.612 Base-Backbone interact. energy: -0.002 local terms energy: -160.834564 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -584.532924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.532924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.733782 (E_RNA) where: Base-Base interactions energy: -439.315 where: short stacking energy: -169.440 Base-Backbone interact. energy: -0.003 local terms energy: -145.416371 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -596.130236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.130236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.472704 (E_RNA) where: Base-Base interactions energy: -439.495 where: short stacking energy: -170.810 Base-Backbone interact. energy: -0.000 local terms energy: -156.977153 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -583.398239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.398239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.727631 (E_RNA) where: Base-Base interactions energy: -425.854 where: short stacking energy: -164.760 Base-Backbone interact. energy: -0.907 local terms energy: -157.146309 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -577.664070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.664070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.428277 (E_RNA) where: Base-Base interactions energy: -430.053 where: short stacking energy: -169.774 Base-Backbone interact. energy: -0.001 local terms energy: -148.611720 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -512.483093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.483093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.140326 (E_RNA) where: Base-Base interactions energy: -380.688 where: short stacking energy: -138.983 Base-Backbone interact. energy: 1.781 local terms energy: -134.232959 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -34.635 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -517.209830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.209830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.769805 (E_RNA) where: Base-Base interactions energy: -390.714 where: short stacking energy: -149.259 Base-Backbone interact. energy: -0.345 local terms energy: -126.711364 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -39.717 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -491.298978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.298978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.282032 (E_RNA) where: Base-Base interactions energy: -360.418 where: short stacking energy: -135.304 Base-Backbone interact. energy: -0.032 local terms energy: -132.832033 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -507.184839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.184839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.214750 (E_RNA) where: Base-Base interactions energy: -373.126 where: short stacking energy: -139.941 Base-Backbone interact. energy: 2.328 local terms energy: -137.417161 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -609.706346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.706346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.749493 (E_RNA) where: Base-Base interactions energy: -437.666 where: short stacking energy: -169.398 Base-Backbone interact. energy: -0.001 local terms energy: -172.082163 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -606.444669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.444669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.571459 (E_RNA) where: Base-Base interactions energy: -441.926 where: short stacking energy: -171.023 Base-Backbone interact. energy: -0.001 local terms energy: -164.644670 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -596.134617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.134617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.296481 (E_RNA) where: Base-Base interactions energy: -441.346 where: short stacking energy: -170.505 Base-Backbone interact. energy: -0.001 local terms energy: -154.949768 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -50.386 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: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -583.695523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.695523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.946854 (E_RNA) where: Base-Base interactions energy: -430.692 where: short stacking energy: -167.483 Base-Backbone interact. energy: -0.157 local terms energy: -153.097400 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -582.360403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.360403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.657095 (E_RNA) where: Base-Base interactions energy: -429.550 where: short stacking energy: -169.084 Base-Backbone interact. energy: -0.006 local terms energy: -153.500850 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -51.739 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -576.675950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.675950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.905443 (E_RNA) where: Base-Base interactions energy: -429.413 where: short stacking energy: -167.372 Base-Backbone interact. energy: -0.001 local terms energy: -148.577164 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -507.311407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.311407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.399125 (E_RNA) where: Base-Base interactions energy: -377.921 where: short stacking energy: -134.895 Base-Backbone interact. energy: -0.670 local terms energy: -130.807942 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -42.596 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -519.458825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.458825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.385202 (E_RNA) where: Base-Base interactions energy: -383.119 where: short stacking energy: -144.084 Base-Backbone interact. energy: -0.007 local terms energy: -137.259130 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -494.423455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.423455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.513453 (E_RNA) where: Base-Base interactions energy: -371.450 where: short stacking energy: -147.302 Base-Backbone interact. energy: 1.854 local terms energy: -128.917074 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 4.090 (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: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -481.245188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.245188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.064022 (E_RNA) where: Base-Base interactions energy: -367.526 where: short stacking energy: -139.241 Base-Backbone interact. energy: 1.411 local terms energy: -117.949215 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -35.605 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -601.910704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.910704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.396871 (E_RNA) where: Base-Base interactions energy: -434.171 where: short stacking energy: -171.184 Base-Backbone interact. energy: -0.124 local terms energy: -168.102333 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -607.659553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.659553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.922068 (E_RNA) where: Base-Base interactions energy: -439.604 where: short stacking energy: -170.451 Base-Backbone interact. energy: 1.999 local terms energy: -170.316717 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -53.859 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -596.805683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.805683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.311029 (E_RNA) where: Base-Base interactions energy: -430.854 where: short stacking energy: -171.126 Base-Backbone interact. energy: -0.000 local terms energy: -166.456861 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -51.835 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -592.262469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.262469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.477734 (E_RNA) where: Base-Base interactions energy: -434.378 where: short stacking energy: -169.889 Base-Backbone interact. energy: -0.004 local terms energy: -158.096323 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -52.200 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -588.291286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.291286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.569790 (E_RNA) where: Base-Base interactions energy: -433.709 where: short stacking energy: -166.037 Base-Backbone interact. energy: -0.023 local terms energy: -154.837917 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -579.448359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.448359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.854848 (E_RNA) where: Base-Base interactions energy: -428.711 where: short stacking energy: -165.244 Base-Backbone interact. energy: -0.002 local terms energy: -151.142047 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -50.804 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: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -520.976411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.976411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.863686 (E_RNA) where: Base-Base interactions energy: -391.712 where: short stacking energy: -140.854 Base-Backbone interact. energy: 2.129 local terms energy: -132.280897 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -38.241 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -518.370289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.370289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.103334 (E_RNA) where: Base-Base interactions energy: -389.093 where: short stacking energy: -146.684 Base-Backbone interact. energy: -1.150 local terms energy: -130.859725 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -40.071 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -484.634162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.634162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.213178 (E_RNA) where: Base-Base interactions energy: -356.589 where: short stacking energy: -133.825 Base-Backbone interact. energy: 5.165 local terms energy: -136.826897 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -505.259311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.259311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.731752 (E_RNA) where: Base-Base interactions energy: -376.580 where: short stacking energy: -133.477 Base-Backbone interact. energy: -0.057 local terms energy: -129.094436 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -39.178 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: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -613.026313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.026313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.214753 (E_RNA) where: Base-Base interactions energy: -451.696 where: short stacking energy: -174.660 Base-Backbone interact. energy: -0.003 local terms energy: -161.516139 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -48.913 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: 156 Temperature: 0.950000 Total energy: -606.441435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.441435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.654686 (E_RNA) where: Base-Base interactions energy: -444.443 where: short stacking energy: -171.591 Base-Backbone interact. energy: -0.001 local terms energy: -162.210771 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -51.452 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: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -587.775398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.775398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.897470 (E_RNA) where: Base-Base interactions energy: -431.110 where: short stacking energy: -162.683 Base-Backbone interact. energy: -0.000 local terms energy: -157.657863 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -587.513893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.513893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.979790 (E_RNA) where: Base-Base interactions energy: -429.361 where: short stacking energy: -170.260 Base-Backbone interact. energy: -0.122 local terms energy: -158.496101 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -48.795 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: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -587.017893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.017893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.687949 (E_RNA) where: Base-Base interactions energy: -423.308 where: short stacking energy: -162.082 Base-Backbone interact. energy: 0.434 local terms energy: -164.813375 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -578.317165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.317165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.532706 (E_RNA) where: Base-Base interactions energy: -428.086 where: short stacking energy: -161.498 Base-Backbone interact. energy: -0.004 local terms energy: -150.442032 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -514.979628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.979628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.496922 (E_RNA) where: Base-Base interactions energy: -380.567 where: short stacking energy: -140.453 Base-Backbone interact. energy: -0.737 local terms energy: -134.192459 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -40.900 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: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -526.921747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.921747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.858140 (E_RNA) where: Base-Base interactions energy: -389.895 where: short stacking energy: -142.068 Base-Backbone interact. energy: -0.070 local terms energy: -137.893453 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -41.310 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -509.120788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.120788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.669294 (E_RNA) where: Base-Base interactions energy: -379.915 where: short stacking energy: -143.187 Base-Backbone interact. energy: -0.277 local terms energy: -129.477348 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -483.577322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.577322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.399309 (E_RNA) where: Base-Base interactions energy: -364.095 where: short stacking energy: -138.436 Base-Backbone interact. energy: -0.161 local terms energy: -121.143517 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -615.652830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.652830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.726161 (E_RNA) where: Base-Base interactions energy: -440.567 where: short stacking energy: -171.442 Base-Backbone interact. energy: -0.000 local terms energy: -175.158839 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -609.718225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.718225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.833208 (E_RNA) where: Base-Base interactions energy: -453.133 where: short stacking energy: -174.247 Base-Backbone interact. energy: -0.006 local terms energy: -156.694211 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -50.242 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: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -594.185051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.185051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.274131 (E_RNA) where: Base-Base interactions energy: -434.070 where: short stacking energy: -163.251 Base-Backbone interact. energy: -0.001 local terms energy: -160.202569 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -594.428915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.428915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.618455 (E_RNA) where: Base-Base interactions energy: -436.589 where: short stacking energy: -164.770 Base-Backbone interact. energy: -0.000 local terms energy: -158.033914 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -594.786876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.786876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.052911 (E_RNA) where: Base-Base interactions energy: -432.361 where: short stacking energy: -164.866 Base-Backbone interact. energy: -0.002 local terms energy: -163.764335 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -52.061 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -573.714321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.714321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.530900 (E_RNA) where: Base-Base interactions energy: -415.837 where: short stacking energy: -158.426 Base-Backbone interact. energy: -0.001 local terms energy: -158.693014 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -48.082 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: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -517.769700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.769700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.476032 (E_RNA) where: Base-Base interactions energy: -390.836 where: short stacking energy: -146.508 Base-Backbone interact. energy: 2.379 local terms energy: -130.018880 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -506.831865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.831865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.396728 (E_RNA) where: Base-Base interactions energy: -374.425 where: short stacking energy: -132.559 Base-Backbone interact. energy: 6.864 local terms energy: -139.835620 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -37.104 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: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -501.213864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.213864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.095785 (E_RNA) where: Base-Base interactions energy: -373.319 where: short stacking energy: -136.906 Base-Backbone interact. energy: 0.218 local terms energy: -128.994639 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -41.005 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -475.990840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.990840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.003195 (E_RNA) where: Base-Base interactions energy: -351.885 where: short stacking energy: -132.183 Base-Backbone interact. energy: 0.071 local terms energy: -126.719759 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -35.098 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -613.570154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.570154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.772368 (E_RNA) where: Base-Base interactions energy: -440.516 where: short stacking energy: -171.136 Base-Backbone interact. energy: -0.128 local terms energy: -173.128424 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -599.142763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.142763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.580321 (E_RNA) where: Base-Base interactions energy: -443.386 where: short stacking energy: -172.628 Base-Backbone interact. energy: -0.001 local terms energy: -156.193559 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -53.225 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -598.988940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.988940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.443734 (E_RNA) where: Base-Base interactions energy: -436.090 where: short stacking energy: -173.337 Base-Backbone interact. energy: -0.002 local terms energy: -163.879254 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -590.269955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.269955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.633897 (E_RNA) where: Base-Base interactions energy: -441.760 where: short stacking energy: -171.991 Base-Backbone interact. energy: -0.005 local terms energy: -148.868955 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -48.812 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: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -579.987687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.987687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.284769 (E_RNA) where: Base-Base interactions energy: -430.360 where: short stacking energy: -167.696 Base-Backbone interact. energy: 0.113 local terms energy: -150.038040 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -585.117201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.117201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.410792 (E_RNA) where: Base-Base interactions energy: -421.911 where: short stacking energy: -163.660 Base-Backbone interact. energy: -0.001 local terms energy: -164.199881 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -532.492182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.492182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.985454 (E_RNA) where: Base-Base interactions energy: -395.706 where: short stacking energy: -152.971 Base-Backbone interact. energy: -0.225 local terms energy: -137.054940 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -501.562012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.562012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.199873 (E_RNA) where: Base-Base interactions energy: -381.690 where: short stacking energy: -144.825 Base-Backbone interact. energy: 0.293 local terms energy: -120.802943 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -37.603 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: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -508.003857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.003857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.739031 (E_RNA) where: Base-Base interactions energy: -365.720 where: short stacking energy: -137.403 Base-Backbone interact. energy: -1.966 local terms energy: -142.052730 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -41.735 Dist. restrs. and SS energy: 1.735 (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: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -480.179133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.179133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.581601 (E_RNA) where: Base-Base interactions energy: -350.378 where: short stacking energy: -123.646 Base-Backbone interact. energy: -0.025 local terms energy: -133.359037 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -608.409435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.409435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.625603 (E_RNA) where: Base-Base interactions energy: -443.065 where: short stacking energy: -174.731 Base-Backbone interact. energy: -0.001 local terms energy: -165.559827 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -51.357 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: 159 Temperature: 0.950000 Total energy: -602.889669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.889669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.252222 (E_RNA) where: Base-Base interactions energy: -433.605 where: short stacking energy: -167.734 Base-Backbone interact. energy: -0.001 local terms energy: -169.646384 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -597.792679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.792679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.004222 (E_RNA) where: Base-Base interactions energy: -437.708 where: short stacking energy: -165.667 Base-Backbone interact. energy: -0.001 local terms energy: -164.842654 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.547 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -588.378853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.378853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.849502 (E_RNA) where: Base-Base interactions energy: -430.534 where: short stacking energy: -165.804 Base-Backbone interact. energy: -0.239 local terms energy: -158.578381 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -580.647889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.647889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.732706 (E_RNA) where: Base-Base interactions energy: -428.637 where: short stacking energy: -164.140 Base-Backbone interact. energy: -0.003 local terms energy: -152.093029 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -48.372 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: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -589.527432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.527432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.014666 (E_RNA) where: Base-Base interactions energy: -426.554 where: short stacking energy: -163.276 Base-Backbone interact. energy: -0.242 local terms energy: -163.218922 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -50.277 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: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -533.062908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.062908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.528212 (E_RNA) where: Base-Base interactions energy: -401.088 where: short stacking energy: -150.784 Base-Backbone interact. energy: 0.648 local terms energy: -133.088310 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -39.521 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -503.558928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.558928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.815913 (E_RNA) where: Base-Base interactions energy: -372.816 where: short stacking energy: -133.600 Base-Backbone interact. energy: -1.103 local terms energy: -131.896985 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -40.942 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -511.886638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.886638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.348114 (E_RNA) where: Base-Base interactions energy: -376.880 where: short stacking energy: -137.115 Base-Backbone interact. energy: -0.810 local terms energy: -134.657706 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -467.667730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.667730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.698446 (E_RNA) where: Base-Base interactions energy: -343.559 where: short stacking energy: -134.323 Base-Backbone interact. energy: -0.040 local terms energy: -129.099381 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: 5.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -607.877568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.877568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.987370 (E_RNA) where: Base-Base interactions energy: -442.417 where: short stacking energy: -170.320 Base-Backbone interact. energy: -0.000 local terms energy: -165.569598 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -615.039540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.039540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.368772 (E_RNA) where: Base-Base interactions energy: -442.975 where: short stacking energy: -174.410 Base-Backbone interact. energy: -0.000 local terms energy: -172.393713 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -52.230 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: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -600.102635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.102635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.157753 (E_RNA) where: Base-Base interactions energy: -442.905 where: short stacking energy: -168.263 Base-Backbone interact. energy: 0.929 local terms energy: -159.502353 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -589.784463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.784463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.985896 (E_RNA) where: Base-Base interactions energy: -444.704 where: short stacking energy: -168.732 Base-Backbone interact. energy: -0.008 local terms energy: -145.274107 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -582.731089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.731089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.188680 (E_RNA) where: Base-Base interactions energy: -427.286 where: short stacking energy: -162.574 Base-Backbone interact. energy: -0.288 local terms energy: -155.684139 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -576.316860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.316860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.863385 (E_RNA) where: Base-Base interactions energy: -426.051 where: short stacking energy: -161.530 Base-Backbone interact. energy: -0.241 local terms energy: -150.571940 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -517.556946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.556946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.588198 (E_RNA) where: Base-Base interactions energy: -379.720 where: short stacking energy: -139.833 Base-Backbone interact. energy: -0.063 local terms energy: -138.805233 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -508.334567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.334567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.885249 (E_RNA) where: Base-Base interactions energy: -377.141 where: short stacking energy: -140.677 Base-Backbone interact. energy: -0.629 local terms energy: -131.115040 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -473.117027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.117027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.492482 (E_RNA) where: Base-Base interactions energy: -357.915 where: short stacking energy: -133.026 Base-Backbone interact. energy: 0.027 local terms energy: -117.604391 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -482.799886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.799886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.214790 (E_RNA) where: Base-Base interactions energy: -361.907 where: short stacking energy: -133.139 Base-Backbone interact. energy: -0.633 local terms energy: -122.675411 where: bonds (distance) C4'-P energy: -11.803 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -39.000 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -603.894192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.894192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.943183 (E_RNA) where: Base-Base interactions energy: -439.910 where: short stacking energy: -169.801 Base-Backbone interact. energy: -0.000 local terms energy: -164.352021 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -605.338950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.338950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.634085 (E_RNA) where: Base-Base interactions energy: -444.111 where: short stacking energy: -174.412 Base-Backbone interact. energy: -0.021 local terms energy: -162.573740 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -51.970 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -603.916397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.916397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.141389 (E_RNA) where: Base-Base interactions energy: -432.876 where: short stacking energy: -163.716 Base-Backbone interact. energy: -0.002 local terms energy: -171.263778 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -593.455895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.455895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.624498 (E_RNA) where: Base-Base interactions energy: -442.293 where: short stacking energy: -171.948 Base-Backbone interact. energy: -0.027 local terms energy: -151.304017 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -51.217 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: 161 Temperature: 1.100000 Total energy: -587.248736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.248736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.419976 (E_RNA) where: Base-Base interactions energy: -433.833 where: short stacking energy: -167.175 Base-Backbone interact. energy: -0.007 local terms energy: -153.580307 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -556.838612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.838612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.131382 (E_RNA) where: Base-Base interactions energy: -411.876 where: short stacking energy: -156.165 Base-Backbone interact. energy: 0.051 local terms energy: -145.306478 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -518.850598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.850598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.115220 (E_RNA) where: Base-Base interactions energy: -377.501 where: short stacking energy: -139.268 Base-Backbone interact. energy: -0.989 local terms energy: -140.625935 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -38.226 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: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -510.413507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.413507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.516338 (E_RNA) where: Base-Base interactions energy: -377.162 where: short stacking energy: -143.081 Base-Backbone interact. energy: -0.642 local terms energy: -134.935897 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -40.503 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -458.719884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.719884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.301337 (E_RNA) where: Base-Base interactions energy: -333.323 where: short stacking energy: -121.369 Base-Backbone interact. energy: 1.006 local terms energy: -128.984200 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -32.772 Dist. restrs. and SS energy: 2.581 (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: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -501.324736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.324736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.338718 (E_RNA) where: Base-Base interactions energy: -380.555 where: short stacking energy: -144.109 Base-Backbone interact. energy: -0.330 local terms energy: -122.452966 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -608.925577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.925577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.261437 (E_RNA) where: Base-Base interactions energy: -442.490 where: short stacking energy: -169.225 Base-Backbone interact. energy: -0.000 local terms energy: -168.216696 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -600.606614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.606614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.710638 (E_RNA) where: Base-Base interactions energy: -438.611 where: short stacking energy: -168.788 Base-Backbone interact. energy: -0.001 local terms energy: -162.098348 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -50.714 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: 162 Temperature: 1.000000 Total energy: -599.872039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.872039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.130862 (E_RNA) where: Base-Base interactions energy: -441.049 where: short stacking energy: -171.664 Base-Backbone interact. energy: -0.001 local terms energy: -159.080738 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -49.676 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: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -595.275658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.275658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.495100 (E_RNA) where: Base-Base interactions energy: -438.966 where: short stacking energy: -172.405 Base-Backbone interact. energy: -0.000 local terms energy: -156.529256 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -585.621913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.621913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.705863 (E_RNA) where: Base-Base interactions energy: -433.891 where: short stacking energy: -164.385 Base-Backbone interact. energy: -0.043 local terms energy: -151.772217 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -52.284 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -564.966363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.966363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.425741 (E_RNA) where: Base-Base interactions energy: -418.021 where: short stacking energy: -160.539 Base-Backbone interact. energy: 2.756 local terms energy: -150.160413 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -48.607 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: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -518.306038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.306038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.692593 (E_RNA) where: Base-Base interactions energy: -382.787 where: short stacking energy: -134.567 Base-Backbone interact. energy: 0.561 local terms energy: -136.467102 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -39.189 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: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -502.373361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.373361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.161100 (E_RNA) where: Base-Base interactions energy: -376.685 where: short stacking energy: -131.496 Base-Backbone interact. energy: -1.554 local terms energy: -124.921469 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -499.082740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.082740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.691182 (E_RNA) where: Base-Base interactions energy: -369.272 where: short stacking energy: -135.094 Base-Backbone interact. energy: -0.603 local terms energy: -130.815986 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -474.400579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.400579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.749046 (E_RNA) where: Base-Base interactions energy: -355.807 where: short stacking energy: -124.713 Base-Backbone interact. energy: -0.209 local terms energy: -124.733382 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -36.269 Dist. restrs. and SS energy: 6.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -612.479998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.479998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.616254 (E_RNA) where: Base-Base interactions energy: -449.037 where: short stacking energy: -176.429 Base-Backbone interact. energy: -0.001 local terms energy: -163.578028 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -595.808333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.808333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.094557 (E_RNA) where: Base-Base interactions energy: -436.656 where: short stacking energy: -163.771 Base-Backbone interact. energy: -0.015 local terms energy: -159.423472 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -592.905892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.905892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.993806 (E_RNA) where: Base-Base interactions energy: -434.116 where: short stacking energy: -164.316 Base-Backbone interact. energy: -0.000 local terms energy: -158.876891 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -582.021203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.021203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.189469 (E_RNA) where: Base-Base interactions energy: -433.012 where: short stacking energy: -164.452 Base-Backbone interact. energy: -0.001 local terms energy: -149.175921 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -51.804 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: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -579.205335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.205335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.493465 (E_RNA) where: Base-Base interactions energy: -428.689 where: short stacking energy: -163.554 Base-Backbone interact. energy: -0.001 local terms energy: -150.802641 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -548.966402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.966402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.262004 (E_RNA) where: Base-Base interactions energy: -411.153 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.069 local terms energy: -138.039271 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -46.476 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: 163 Temperature: 1.200000 Total energy: -509.062851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.062851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.550035 (E_RNA) where: Base-Base interactions energy: -372.775 where: short stacking energy: -140.638 Base-Backbone interact. energy: -0.513 local terms energy: -138.262109 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -39.816 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -508.593086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.593086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.021951 (E_RNA) where: Base-Base interactions energy: -374.933 where: short stacking energy: -137.944 Base-Backbone interact. energy: 0.618 local terms energy: -134.706791 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -498.117294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.117294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.337461 (E_RNA) where: Base-Base interactions energy: -361.928 where: short stacking energy: -123.950 Base-Backbone interact. energy: -1.408 local terms energy: -139.001728 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 4.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -554.772978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.772978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.252204 (E_RNA) where: Base-Base interactions energy: -412.727 where: short stacking energy: -153.759 Base-Backbone interact. energy: -0.009 local terms energy: -142.517153 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -617.451957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.451957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.713895 (E_RNA) where: Base-Base interactions energy: -443.219 where: short stacking energy: -170.804 Base-Backbone interact. energy: -0.002 local terms energy: -174.493269 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -53.139 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: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -600.494844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.494844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.674201 (E_RNA) where: Base-Base interactions energy: -438.577 where: short stacking energy: -170.697 Base-Backbone interact. energy: -0.002 local terms energy: -162.094655 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -598.602174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.602174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.657507 (E_RNA) where: Base-Base interactions energy: -440.874 where: short stacking energy: -166.076 Base-Backbone interact. energy: -0.002 local terms energy: -157.781370 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -592.604315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.604315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.923156 (E_RNA) where: Base-Base interactions energy: -435.646 where: short stacking energy: -169.744 Base-Backbone interact. energy: -0.001 local terms energy: -157.777933 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -563.453522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.453522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.088614 (E_RNA) where: Base-Base interactions energy: -419.339 where: short stacking energy: -159.721 Base-Backbone interact. energy: -0.085 local terms energy: -144.664370 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -573.992789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.992789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.519304 (E_RNA) where: Base-Base interactions energy: -425.380 where: short stacking energy: -162.609 Base-Backbone interact. energy: -0.239 local terms energy: -148.900366 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -49.336 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: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -513.071042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.071042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.761528 (E_RNA) where: Base-Base interactions energy: -365.206 where: short stacking energy: -127.380 Base-Backbone interact. energy: -1.144 local terms energy: -147.411820 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -39.717 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -499.310627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.310627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.820019 (E_RNA) where: Base-Base interactions energy: -367.525 where: short stacking energy: -141.297 Base-Backbone interact. energy: -0.246 local terms energy: -134.048466 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -562.567344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.567344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.038527 (E_RNA) where: Base-Base interactions energy: -414.853 where: short stacking energy: -159.741 Base-Backbone interact. energy: -0.578 local terms energy: -147.607198 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -475.023349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.023349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.016779 (E_RNA) where: Base-Base interactions energy: -352.366 where: short stacking energy: -131.248 Base-Backbone interact. energy: -1.567 local terms energy: -124.083618 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -615.047854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.047854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.084075 (E_RNA) where: Base-Base interactions energy: -453.984 where: short stacking energy: -175.490 Base-Backbone interact. energy: -0.002 local terms energy: -161.098712 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -51.130 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: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -604.245581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.245581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.534785 (E_RNA) where: Base-Base interactions energy: -439.748 where: short stacking energy: -172.638 Base-Backbone interact. energy: -0.296 local terms energy: -164.490904 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -590.954073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.954073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.267794 (E_RNA) where: Base-Base interactions energy: -433.253 where: short stacking energy: -160.872 Base-Backbone interact. energy: -0.003 local terms energy: -158.011809 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -49.801 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: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -596.285400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.285400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.484083 (E_RNA) where: Base-Base interactions energy: -439.729 where: short stacking energy: -174.115 Base-Backbone interact. energy: -0.009 local terms energy: -156.745467 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -50.672 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: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -574.968840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.968840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.296171 (E_RNA) where: Base-Base interactions energy: -428.494 where: short stacking energy: -164.946 Base-Backbone interact. energy: -0.092 local terms energy: -146.710032 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -570.708686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.708686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.404419 (E_RNA) where: Base-Base interactions energy: -418.106 where: short stacking energy: -162.541 Base-Backbone interact. energy: -0.041 local terms energy: -153.257411 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -50.821 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: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -517.492999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.492999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.224317 (E_RNA) where: Base-Base interactions energy: -380.679 where: short stacking energy: -143.940 Base-Backbone interact. energy: -1.157 local terms energy: -137.389098 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -43.342 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -567.107790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.107790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.688771 (E_RNA) where: Base-Base interactions energy: -422.660 where: short stacking energy: -163.225 Base-Backbone interact. energy: -0.000 local terms energy: -145.028683 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -490.227904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.227904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.481070 (E_RNA) where: Base-Base interactions energy: -355.905 where: short stacking energy: -126.353 Base-Backbone interact. energy: -0.253 local terms energy: -135.323427 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 1.253 (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: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -480.026698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.026698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.430155 (E_RNA) where: Base-Base interactions energy: -357.311 where: short stacking energy: -133.429 Base-Backbone interact. energy: -0.513 local terms energy: -128.606363 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 6.403 (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: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -609.963149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.963149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.107757 (E_RNA) where: Base-Base interactions energy: -446.072 where: short stacking energy: -175.470 Base-Backbone interact. energy: -0.001 local terms energy: -164.034889 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -50.468 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: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -608.838745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.838745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.218216 (E_RNA) where: Base-Base interactions energy: -441.011 where: short stacking energy: -172.486 Base-Backbone interact. energy: -0.313 local terms energy: -167.893764 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -51.190 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: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -600.183362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.183362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.534738 (E_RNA) where: Base-Base interactions energy: -436.252 where: short stacking energy: -169.481 Base-Backbone interact. energy: -0.001 local terms energy: -164.281709 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -595.015008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.015008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.203411 (E_RNA) where: Base-Base interactions energy: -440.009 where: short stacking energy: -171.033 Base-Backbone interact. energy: -0.000 local terms energy: -155.193634 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -581.629497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.629497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.687775 (E_RNA) where: Base-Base interactions energy: -428.459 where: short stacking energy: -162.117 Base-Backbone interact. energy: -0.001 local terms energy: -153.227712 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -50.316 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: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -568.492141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.492141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.807107 (E_RNA) where: Base-Base interactions energy: -431.917 where: short stacking energy: -161.975 Base-Backbone interact. energy: -0.013 local terms energy: -136.876903 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -46.102 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: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -564.032085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.032085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.399895 (E_RNA) where: Base-Base interactions energy: -416.405 where: short stacking energy: -158.615 Base-Backbone interact. energy: -0.002 local terms energy: -147.993555 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -47.778 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: 166 Temperature: 1.250000 Total energy: -501.911041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.911041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.558548 (E_RNA) where: Base-Base interactions energy: -378.983 where: short stacking energy: -141.639 Base-Backbone interact. energy: -0.841 local terms energy: -122.734610 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -40.412 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: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -499.455381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.455381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.322427 (E_RNA) where: Base-Base interactions energy: -379.361 where: short stacking energy: -138.102 Base-Backbone interact. energy: 0.129 local terms energy: -121.089957 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -44.312 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -498.445559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.445559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.350460 (E_RNA) where: Base-Base interactions energy: -369.773 where: short stacking energy: -131.223 Base-Backbone interact. energy: 1.471 local terms energy: -131.048150 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -36.553 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -615.488521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.488521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.578066 (E_RNA) where: Base-Base interactions energy: -448.660 where: short stacking energy: -176.486 Base-Backbone interact. energy: -0.003 local terms energy: -166.915245 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -52.554 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -610.169057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.169057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.352511 (E_RNA) where: Base-Base interactions energy: -443.395 where: short stacking energy: -172.751 Base-Backbone interact. energy: -0.156 local terms energy: -166.801037 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -596.811752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.811752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.117557 (E_RNA) where: Base-Base interactions energy: -434.746 where: short stacking energy: -168.864 Base-Backbone interact. energy: -0.005 local terms energy: -162.589627 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -582.885793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.885793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.070713 (E_RNA) where: Base-Base interactions energy: -435.159 where: short stacking energy: -168.539 Base-Backbone interact. energy: -0.001 local terms energy: -147.910756 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -582.507047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.507047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.639202 (E_RNA) where: Base-Base interactions energy: -425.998 where: short stacking energy: -160.751 Base-Backbone interact. energy: -0.239 local terms energy: -156.402612 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -580.323253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.323253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.910436 (E_RNA) where: Base-Base interactions energy: -421.161 where: short stacking energy: -161.305 Base-Backbone interact. energy: -0.012 local terms energy: -159.737405 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -48.423 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: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -562.520946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.520946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.956065 (E_RNA) where: Base-Base interactions energy: -419.192 where: short stacking energy: -161.264 Base-Backbone interact. energy: -0.002 local terms energy: -143.762545 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -518.685432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.685432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.387207 (E_RNA) where: Base-Base interactions energy: -380.847 where: short stacking energy: -149.481 Base-Backbone interact. energy: 3.462 local terms energy: -142.002094 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -40.382 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -486.127057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.127057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.916046 (E_RNA) where: Base-Base interactions energy: -360.190 where: short stacking energy: -136.807 Base-Backbone interact. energy: -0.204 local terms energy: -129.247126 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -39.893 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.725 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -503.514273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.514273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.007272 (E_RNA) where: Base-Base interactions energy: -372.703 where: short stacking energy: -139.807 Base-Backbone interact. energy: -1.151 local terms energy: -130.154129 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -13.237 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -608.920322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.920322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.312944 (E_RNA) where: Base-Base interactions energy: -439.609 where: short stacking energy: -172.039 Base-Backbone interact. energy: -0.000 local terms energy: -169.703205 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -599.033203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.033203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.337091 (E_RNA) where: Base-Base interactions energy: -438.864 where: short stacking energy: -169.776 Base-Backbone interact. energy: -0.003 local terms energy: -160.470032 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -596.439897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.439897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.734655 (E_RNA) where: Base-Base interactions energy: -441.069 where: short stacking energy: -171.454 Base-Backbone interact. energy: -0.003 local terms energy: -155.934459 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -589.750488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.750488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.863215 (E_RNA) where: Base-Base interactions energy: -440.690 where: short stacking energy: -170.553 Base-Backbone interact. energy: -0.003 local terms energy: -149.170924 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -48.605 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: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -581.914551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.914551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.992189 (E_RNA) where: Base-Base interactions energy: -420.891 where: short stacking energy: -163.124 Base-Backbone interact. energy: -0.002 local terms energy: -161.098603 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -571.587307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.587307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.756264 (E_RNA) where: Base-Base interactions energy: -427.015 where: short stacking energy: -163.383 Base-Backbone interact. energy: -0.006 local terms energy: -144.734424 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -564.512542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.512542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.776629 (E_RNA) where: Base-Base interactions energy: -432.042 where: short stacking energy: -169.608 Base-Backbone interact. energy: 0.405 local terms energy: -133.139355 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -13.355 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -48.755 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: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -509.092819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.092819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.735310 (E_RNA) where: Base-Base interactions energy: -383.198 where: short stacking energy: -141.637 Base-Backbone interact. energy: 0.964 local terms energy: -127.501989 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -36.436 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -494.751537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.751537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.241628 (E_RNA) where: Base-Base interactions energy: -374.910 where: short stacking energy: -132.860 Base-Backbone interact. energy: 0.990 local terms energy: -121.321714 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -36.988 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: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -484.348396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.348396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.666855 (E_RNA) where: Base-Base interactions energy: -361.169 where: short stacking energy: -137.590 Base-Backbone interact. energy: -0.148 local terms energy: -124.349858 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -608.979198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.979198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.385001 (E_RNA) where: Base-Base interactions energy: -434.337 where: short stacking energy: -177.084 Base-Backbone interact. energy: -0.013 local terms energy: -175.034808 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -604.535031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.535031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.760303 (E_RNA) where: Base-Base interactions energy: -437.489 where: short stacking energy: -173.264 Base-Backbone interact. energy: -0.163 local terms energy: -167.107704 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -594.304271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.304271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.547290 (E_RNA) where: Base-Base interactions energy: -429.893 where: short stacking energy: -163.403 Base-Backbone interact. energy: 0.164 local terms energy: -164.818181 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -51.881 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: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -584.889906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.889906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.214647 (E_RNA) where: Base-Base interactions energy: -425.370 where: short stacking energy: -162.065 Base-Backbone interact. energy: -0.005 local terms energy: -159.839274 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -581.410122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.410122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.590446 (E_RNA) where: Base-Base interactions energy: -428.467 where: short stacking energy: -167.614 Base-Backbone interact. energy: -0.005 local terms energy: -153.118473 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -48.363 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: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -569.637135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.637135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.721997 (E_RNA) where: Base-Base interactions energy: -419.549 where: short stacking energy: -155.284 Base-Backbone interact. energy: -0.002 local terms energy: -150.170934 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -51.014 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: 169 Temperature: 1.200000 Total energy: -561.893056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.893056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.860991 (E_RNA) where: Base-Base interactions energy: -414.526 where: short stacking energy: -162.505 Base-Backbone interact. energy: -0.001 local terms energy: -148.333557 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -503.504834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.504834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.307488 (E_RNA) where: Base-Base interactions energy: -376.552 where: short stacking energy: -138.879 Base-Backbone interact. energy: -0.105 local terms energy: -127.651131 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -38.978 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: -504.529009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.529009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.432597 (E_RNA) where: Base-Base interactions energy: -370.354 where: short stacking energy: -139.538 Base-Backbone interact. energy: 0.691 local terms energy: -135.769659 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -39.046 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: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -467.853268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.853268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.221962 (E_RNA) where: Base-Base interactions energy: -351.043 where: short stacking energy: -133.082 Base-Backbone interact. energy: -0.092 local terms energy: -121.614041 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -609.577910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.577910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.407121 (E_RNA) where: Base-Base interactions energy: -440.086 where: short stacking energy: -173.696 Base-Backbone interact. energy: -0.315 local terms energy: -170.006473 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -602.600012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.600012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.854453 (E_RNA) where: Base-Base interactions energy: -439.826 where: short stacking energy: -168.984 Base-Backbone interact. energy: -0.001 local terms energy: -163.028147 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -596.251150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.251150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.344395 (E_RNA) where: Base-Base interactions energy: -432.095 where: short stacking energy: -168.173 Base-Backbone interact. energy: -0.001 local terms energy: -164.248220 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -586.741686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.741686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.190575 (E_RNA) where: Base-Base interactions energy: -430.258 where: short stacking energy: -161.758 Base-Backbone interact. energy: -0.042 local terms energy: -156.890824 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -48.397 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: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -591.158106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.158106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.372085 (E_RNA) where: Base-Base interactions energy: -430.209 where: short stacking energy: -162.895 Base-Backbone interact. energy: -0.000 local terms energy: -161.162954 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -50.540 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: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -575.057199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.057199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.306189 (E_RNA) where: Base-Base interactions energy: -422.153 where: short stacking energy: -160.565 Base-Backbone interact. energy: -0.250 local terms energy: -152.903173 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -580.670229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.670229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.810760 (E_RNA) where: Base-Base interactions energy: -423.269 where: short stacking energy: -165.548 Base-Backbone interact. energy: -0.006 local terms energy: -157.535633 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -508.071652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.071652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.946886 (E_RNA) where: Base-Base interactions energy: -379.380 where: short stacking energy: -134.189 Base-Backbone interact. energy: -1.154 local terms energy: -128.412593 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -39.571 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -482.205863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.205863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.357292 (E_RNA) where: Base-Base interactions energy: -361.550 where: short stacking energy: -136.420 Base-Backbone interact. energy: -0.647 local terms energy: -123.159856 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -452.899502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.899502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.030259 (E_RNA) where: Base-Base interactions energy: -338.926 where: short stacking energy: -130.162 Base-Backbone interact. energy: -0.631 local terms energy: -116.474133 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -32.912 Dist. restrs. and SS energy: 3.131 (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: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -606.526655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.526655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.751268 (E_RNA) where: Base-Base interactions energy: -439.342 where: short stacking energy: -171.832 Base-Backbone interact. energy: -0.003 local terms energy: -167.406096 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -51.826 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -599.907524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.907524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.091434 (E_RNA) where: Base-Base interactions energy: -434.736 where: short stacking energy: -162.813 Base-Backbone interact. energy: -0.001 local terms energy: -165.354688 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -601.291606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.291606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.400152 (E_RNA) where: Base-Base interactions energy: -434.806 where: short stacking energy: -166.554 Base-Backbone interact. energy: 0.133 local terms energy: -166.726755 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -590.646995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.646995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.836565 (E_RNA) where: Base-Base interactions energy: -425.596 where: short stacking energy: -163.910 Base-Backbone interact. energy: -0.001 local terms energy: -165.239698 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -51.230 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: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -584.106556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.106556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.315354 (E_RNA) where: Base-Base interactions energy: -419.273 where: short stacking energy: -160.154 Base-Backbone interact. energy: -0.000 local terms energy: -165.041846 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -578.588710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.588710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.766051 (E_RNA) where: Base-Base interactions energy: -422.872 where: short stacking energy: -164.745 Base-Backbone interact. energy: -0.290 local terms energy: -155.604946 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -50.870 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: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -561.865044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.865044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.068204 (E_RNA) where: Base-Base interactions energy: -427.868 where: short stacking energy: -165.664 Base-Backbone interact. energy: -0.293 local terms energy: -133.906937 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -510.508282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.508282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.940949 (E_RNA) where: Base-Base interactions energy: -385.082 where: short stacking energy: -142.619 Base-Backbone interact. energy: 3.212 local terms energy: -129.070809 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -520.517844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.517844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.432289 (E_RNA) where: Base-Base interactions energy: -385.870 where: short stacking energy: -145.296 Base-Backbone interact. energy: -0.507 local terms energy: -135.055319 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -465.611986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.611986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.411607 (E_RNA) where: Base-Base interactions energy: -342.454 where: short stacking energy: -123.950 Base-Backbone interact. energy: 0.845 local terms energy: -127.802891 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -609.731338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.731338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.848990 (E_RNA) where: Base-Base interactions energy: -440.406 where: short stacking energy: -166.885 Base-Backbone interact. energy: -0.001 local terms energy: -169.441581 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -52.155 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -599.882038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.882038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.132770 (E_RNA) where: Base-Base interactions energy: -439.842 where: short stacking energy: -172.852 Base-Backbone interact. energy: -0.001 local terms energy: -160.476509 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -52.322 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -599.806457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.806457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.188573 (E_RNA) where: Base-Base interactions energy: -432.065 where: short stacking energy: -166.341 Base-Backbone interact. energy: -0.044 local terms energy: -168.078784 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -50.545 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: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -596.643673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.643673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.953026 (E_RNA) where: Base-Base interactions energy: -439.353 where: short stacking energy: -170.395 Base-Backbone interact. energy: -0.000 local terms energy: -157.600193 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -587.398607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.398607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.474864 (E_RNA) where: Base-Base interactions energy: -429.630 where: short stacking energy: -170.041 Base-Backbone interact. energy: -0.008 local terms energy: -157.837191 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -574.501363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.501363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.011876 (E_RNA) where: Base-Base interactions energy: -426.368 where: short stacking energy: -165.896 Base-Backbone interact. energy: -0.122 local terms energy: -148.521920 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -571.828068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.828068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.291209 (E_RNA) where: Base-Base interactions energy: -434.177 where: short stacking energy: -167.432 Base-Backbone interact. energy: 0.122 local terms energy: -138.236163 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -498.780747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.780747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.681720 (E_RNA) where: Base-Base interactions energy: -362.074 where: short stacking energy: -137.099 Base-Backbone interact. energy: -0.692 local terms energy: -136.916286 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -487.829158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.829158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.174198 (E_RNA) where: Base-Base interactions energy: -358.883 where: short stacking energy: -138.473 Base-Backbone interact. energy: 4.006 local terms energy: -136.297349 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -464.296604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.296604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.054561 (E_RNA) where: Base-Base interactions energy: -348.907 where: short stacking energy: -133.130 Base-Backbone interact. energy: 3.080 local terms energy: -119.227344 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -609.196759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.196759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.586286 (E_RNA) where: Base-Base interactions energy: -437.750 where: short stacking energy: -165.887 Base-Backbone interact. energy: -0.000 local terms energy: -171.836223 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -50.749 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: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -596.999360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.999360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.309781 (E_RNA) where: Base-Base interactions energy: -449.486 where: short stacking energy: -174.256 Base-Backbone interact. energy: -0.001 local terms energy: -147.822214 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -49.648 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: 173 Temperature: 1.000000 Total energy: -604.821027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.821027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.121655 (E_RNA) where: Base-Base interactions energy: -442.175 where: short stacking energy: -168.435 Base-Backbone interact. energy: -0.124 local terms energy: -162.823591 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -51.561 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: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -586.345981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.345981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.815586 (E_RNA) where: Base-Base interactions energy: -422.447 where: short stacking energy: -160.297 Base-Backbone interact. energy: -0.000 local terms energy: -164.368134 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -586.253385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.253385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.787543 (E_RNA) where: Base-Base interactions energy: -430.705 where: short stacking energy: -166.101 Base-Backbone interact. energy: 0.176 local terms energy: -156.259227 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -47.823 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: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -581.062962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.062962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.404931 (E_RNA) where: Base-Base interactions energy: -432.173 where: short stacking energy: -167.754 Base-Backbone interact. energy: -0.001 local terms energy: -149.231118 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -48.583 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: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -572.448947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.448947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.901195 (E_RNA) where: Base-Base interactions energy: -428.056 where: short stacking energy: -167.391 Base-Backbone interact. energy: -0.003 local terms energy: -144.842092 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -501.574513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.574513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.049730 (E_RNA) where: Base-Base interactions energy: -378.152 where: short stacking energy: -134.408 Base-Backbone interact. energy: 2.913 local terms energy: -126.810622 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -498.011563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.011563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.680934 (E_RNA) where: Base-Base interactions energy: -355.919 where: short stacking energy: -140.413 Base-Backbone interact. energy: -0.609 local terms energy: -143.153598 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -498.182506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.182506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.057757 (E_RNA) where: Base-Base interactions energy: -380.347 where: short stacking energy: -137.238 Base-Backbone interact. energy: -0.263 local terms energy: -118.447604 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -607.274292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.274292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.337993 (E_RNA) where: Base-Base interactions energy: -444.880 where: short stacking energy: -174.799 Base-Backbone interact. energy: -0.000 local terms energy: -162.457059 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -51.591 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: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -599.793318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.793318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.213169 (E_RNA) where: Base-Base interactions energy: -433.917 where: short stacking energy: -170.019 Base-Backbone interact. energy: -0.001 local terms energy: -166.295158 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -49.368 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: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -589.977915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.977915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.329367 (E_RNA) where: Base-Base interactions energy: -440.654 where: short stacking energy: -171.583 Base-Backbone interact. energy: -0.004 local terms energy: -150.234403 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -591.712204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.712204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.885112 (E_RNA) where: Base-Base interactions energy: -420.847 where: short stacking energy: -159.493 Base-Backbone interact. energy: -0.001 local terms energy: -171.037421 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -587.283902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.283902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.470106 (E_RNA) where: Base-Base interactions energy: -434.659 where: short stacking energy: -168.091 Base-Backbone interact. energy: -0.000 local terms energy: -152.810941 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -577.527612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.527612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.951459 (E_RNA) where: Base-Base interactions energy: -433.723 where: short stacking energy: -166.464 Base-Backbone interact. energy: -0.245 local terms energy: -144.234425 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -565.973828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.973828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.354863 (E_RNA) where: Base-Base interactions energy: -419.247 where: short stacking energy: -163.011 Base-Backbone interact. energy: -0.408 local terms energy: -146.699526 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -504.509875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.509875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.698694 (E_RNA) where: Base-Base interactions energy: -362.207 where: short stacking energy: -134.486 Base-Backbone interact. energy: 0.681 local terms energy: -145.172021 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -35.587 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -504.868535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.868535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.529409 (E_RNA) where: Base-Base interactions energy: -375.882 where: short stacking energy: -139.145 Base-Backbone interact. energy: 0.668 local terms energy: -130.315821 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -40.916 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: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -487.446049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.446049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.937370 (E_RNA) where: Base-Base interactions energy: -367.833 where: short stacking energy: -142.151 Base-Backbone interact. energy: 3.202 local terms energy: -132.306155 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 9.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -610.746339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.746339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.291967 (E_RNA) where: Base-Base interactions energy: -447.073 where: short stacking energy: -176.408 Base-Backbone interact. energy: -0.001 local terms energy: -164.217892 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -52.876 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -600.805173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.805173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.882431 (E_RNA) where: Base-Base interactions energy: -438.537 where: short stacking energy: -168.583 Base-Backbone interact. energy: -0.000 local terms energy: -162.345069 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -594.512934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.512934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.672752 (E_RNA) where: Base-Base interactions energy: -443.478 where: short stacking energy: -172.138 Base-Backbone interact. energy: -0.006 local terms energy: -151.188688 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -587.833313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.833313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.113990 (E_RNA) where: Base-Base interactions energy: -424.907 where: short stacking energy: -164.126 Base-Backbone interact. energy: -0.026 local terms energy: -163.181434 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -50.851 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: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -576.331993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.331993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.018174 (E_RNA) where: Base-Base interactions energy: -424.439 where: short stacking energy: -167.228 Base-Backbone interact. energy: -0.005 local terms energy: -152.574600 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -573.842794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.842794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.630544 (E_RNA) where: Base-Base interactions energy: -423.461 where: short stacking energy: -164.320 Base-Backbone interact. energy: -0.018 local terms energy: -152.682785 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -567.188393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.188393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.808635 (E_RNA) where: Base-Base interactions energy: -423.285 where: short stacking energy: -165.817 Base-Backbone interact. energy: 1.559 local terms energy: -146.082558 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -492.047721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.047721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.630138 (E_RNA) where: Base-Base interactions energy: -359.399 where: short stacking energy: -134.025 Base-Backbone interact. energy: 1.228 local terms energy: -138.458350 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: 4.582 (S_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: 175 Temperature: 1.300000 Total energy: -481.836192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.836192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.748973 (E_RNA) where: Base-Base interactions energy: -355.951 where: short stacking energy: -133.567 Base-Backbone interact. energy: 0.300 local terms energy: -127.098050 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -489.016834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.016834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.061768 (E_RNA) where: Base-Base interactions energy: -368.010 where: short stacking energy: -145.169 Base-Backbone interact. energy: 1.283 local terms energy: -125.335089 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 3.045 (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: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -607.387609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.387609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.599057 (E_RNA) where: Base-Base interactions energy: -440.762 where: short stacking energy: -171.889 Base-Backbone interact. energy: -0.216 local terms energy: -167.541659 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -600.526800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.526800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.616684 (E_RNA) where: Base-Base interactions energy: -431.817 where: short stacking energy: -162.807 Base-Backbone interact. energy: -0.000 local terms energy: -168.799077 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -51.046 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: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -597.574273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.574273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.878526 (E_RNA) where: Base-Base interactions energy: -433.201 where: short stacking energy: -169.645 Base-Backbone interact. energy: -0.006 local terms energy: -164.848005 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -592.742638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.742638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.044806 (E_RNA) where: Base-Base interactions energy: -426.471 where: short stacking energy: -160.555 Base-Backbone interact. energy: -0.575 local terms energy: -165.999136 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -573.558971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.558971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.865490 (E_RNA) where: Base-Base interactions energy: -421.984 where: short stacking energy: -160.313 Base-Backbone interact. energy: -0.301 local terms energy: -152.138244 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.307 (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: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -571.843305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.843305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.083688 (E_RNA) where: Base-Base interactions energy: -427.865 where: short stacking energy: -166.387 Base-Backbone interact. energy: -0.002 local terms energy: -144.216859 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -512.960072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.960072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.853620 (E_RNA) where: Base-Base interactions energy: -382.486 where: short stacking energy: -144.970 Base-Backbone interact. energy: 1.061 local terms energy: -135.429094 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -571.081324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.081324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.479982 (E_RNA) where: Base-Base interactions energy: -418.076 where: short stacking energy: -167.841 Base-Backbone interact. energy: -0.072 local terms energy: -153.331423 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -49.726 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: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -482.203392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.203392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.044568 (E_RNA) where: Base-Base interactions energy: -363.001 where: short stacking energy: -126.849 Base-Backbone interact. energy: 4.618 local terms energy: -124.661870 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -483.802366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.802366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.330854 (E_RNA) where: Base-Base interactions energy: -355.435 where: short stacking energy: -137.187 Base-Backbone interact. energy: -0.265 local terms energy: -131.630510 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 3.528 (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: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -605.573888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.573888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.840598 (E_RNA) where: Base-Base interactions energy: -445.464 where: short stacking energy: -173.917 Base-Backbone interact. energy: -0.001 local terms energy: -160.376388 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -49.686 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: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -606.374342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.374342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.711301 (E_RNA) where: Base-Base interactions energy: -444.706 where: short stacking energy: -173.394 Base-Backbone interact. energy: -0.000 local terms energy: -162.005462 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -50.669 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: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -597.550998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.550998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.779575 (E_RNA) where: Base-Base interactions energy: -435.289 where: short stacking energy: -170.631 Base-Backbone interact. energy: -0.002 local terms energy: -162.488206 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -48.732 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: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -591.828645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.828645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.995235 (E_RNA) where: Base-Base interactions energy: -439.172 where: short stacking energy: -167.439 Base-Backbone interact. energy: -0.007 local terms energy: -153.261422 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -13.011 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -586.341761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.341761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.507276 (E_RNA) where: Base-Base interactions energy: -427.349 where: short stacking energy: -165.015 Base-Backbone interact. energy: -0.000 local terms energy: -159.157662 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -51.291 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: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -576.036946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.036946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.491941 (E_RNA) where: Base-Base interactions energy: -425.946 where: short stacking energy: -166.537 Base-Backbone interact. energy: -0.042 local terms energy: -150.504149 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -50.506 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: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -520.391102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.391102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.009438 (E_RNA) where: Base-Base interactions energy: -399.305 where: short stacking energy: -150.499 Base-Backbone interact. energy: 1.485 local terms energy: -123.190104 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -37.988 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: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -565.398156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.398156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.789979 (E_RNA) where: Base-Base interactions energy: -418.625 where: short stacking energy: -156.750 Base-Backbone interact. energy: -0.011 local terms energy: -147.154157 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -49.048 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: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -478.254341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.254341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.240451 (E_RNA) where: Base-Base interactions energy: -350.523 where: short stacking energy: -124.747 Base-Backbone interact. energy: -0.784 local terms energy: -127.933460 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -36.076 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: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -474.259011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.259011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.828998 (E_RNA) where: Base-Base interactions energy: -363.529 where: short stacking energy: -138.965 Base-Backbone interact. energy: -0.456 local terms energy: -116.844122 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -36.737 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: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -607.119473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.119473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.410496 (E_RNA) where: Base-Base interactions energy: -439.762 where: short stacking energy: -172.762 Base-Backbone interact. energy: -0.003 local terms energy: -167.645859 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -603.073026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.073026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.468755 (E_RNA) where: Base-Base interactions energy: -444.867 where: short stacking energy: -170.177 Base-Backbone interact. energy: -0.001 local terms energy: -159.306452 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -596.457177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.457177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.573972 (E_RNA) where: Base-Base interactions energy: -438.449 where: short stacking energy: -169.620 Base-Backbone interact. energy: 0.124 local terms energy: -159.908828 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -591.204724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.204724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.228321 (E_RNA) where: Base-Base interactions energy: -437.191 where: short stacking energy: -167.668 Base-Backbone interact. energy: -0.000 local terms energy: -154.037232 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -571.217308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.217308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.459027 (E_RNA) where: Base-Base interactions energy: -422.269 where: short stacking energy: -160.790 Base-Backbone interact. energy: -0.126 local terms energy: -149.064381 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -574.015825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.015825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.495229 (E_RNA) where: Base-Base interactions energy: -423.687 where: short stacking energy: -164.144 Base-Backbone interact. energy: -0.001 local terms energy: -150.806586 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -49.291 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: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -564.409363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.409363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.010277 (E_RNA) where: Base-Base interactions energy: -422.697 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.001 local terms energy: -142.312800 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -47.253 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: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -508.220920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.220920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.576149 (E_RNA) where: Base-Base interactions energy: -377.309 where: short stacking energy: -144.340 Base-Backbone interact. energy: -0.126 local terms energy: -132.141592 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -467.428888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.428888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.093414 (E_RNA) where: Base-Base interactions energy: -348.802 where: short stacking energy: -128.640 Base-Backbone interact. energy: -0.355 local terms energy: -119.936375 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -470.909994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.909994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.856620 (E_RNA) where: Base-Base interactions energy: -348.520 where: short stacking energy: -123.502 Base-Backbone interact. energy: -0.626 local terms energy: -125.710694 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -34.833 Dist. restrs. and SS energy: 3.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -610.104104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.104104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.211408 (E_RNA) where: Base-Base interactions energy: -445.324 where: short stacking energy: -172.442 Base-Backbone interact. energy: -0.002 local terms energy: -164.986582 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.107 (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: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -603.318423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.318423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.400281 (E_RNA) where: Base-Base interactions energy: -437.498 where: short stacking energy: -168.836 Base-Backbone interact. energy: -0.161 local terms energy: -165.741138 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -51.135 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: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -593.617487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.617487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.901271 (E_RNA) where: Base-Base interactions energy: -436.055 where: short stacking energy: -169.948 Base-Backbone interact. energy: -0.002 local terms energy: -157.844665 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -585.915059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.915059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.300873 (E_RNA) where: Base-Base interactions energy: -438.353 where: short stacking energy: -168.995 Base-Backbone interact. energy: -0.001 local terms energy: -147.946703 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -577.452045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.452045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.654384 (E_RNA) where: Base-Base interactions energy: -424.376 where: short stacking energy: -162.115 Base-Backbone interact. energy: -0.196 local terms energy: -153.082230 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -48.429 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: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -582.720185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.720185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.071520 (E_RNA) where: Base-Base interactions energy: -424.861 where: short stacking energy: -164.634 Base-Backbone interact. energy: -0.001 local terms energy: -158.209412 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -50.429 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: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -556.543565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.543565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.788660 (E_RNA) where: Base-Base interactions energy: -413.795 where: short stacking energy: -154.223 Base-Backbone interact. energy: -0.002 local terms energy: -142.992151 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -496.278127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.278127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.880993 (E_RNA) where: Base-Base interactions energy: -370.571 where: short stacking energy: -137.303 Base-Backbone interact. energy: 3.473 local terms energy: -130.782919 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -35.522 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -518.235459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.235459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.509589 (E_RNA) where: Base-Base interactions energy: -384.210 where: short stacking energy: -143.484 Base-Backbone interact. energy: 2.430 local terms energy: -136.730067 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -40.454 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: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -478.624458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.624458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.434294 (E_RNA) where: Base-Base interactions energy: -357.927 where: short stacking energy: -134.008 Base-Backbone interact. energy: -0.848 local terms energy: -122.659605 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -600.040779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.040779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.633808 (E_RNA) where: Base-Base interactions energy: -435.183 where: short stacking energy: -169.700 Base-Backbone interact. energy: -0.011 local terms energy: -166.250511 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -600.018273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.018273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.484143 (E_RNA) where: Base-Base interactions energy: -434.057 where: short stacking energy: -169.122 Base-Backbone interact. energy: -0.001 local terms energy: -166.846075 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -595.560551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.560551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.020287 (E_RNA) where: Base-Base interactions energy: -435.840 where: short stacking energy: -167.774 Base-Backbone interact. energy: -0.002 local terms energy: -160.178783 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -583.680995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.680995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.744429 (E_RNA) where: Base-Base interactions energy: -431.858 where: short stacking energy: -162.976 Base-Backbone interact. energy: -0.006 local terms energy: -151.880509 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -49.670 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: 180 Temperature: 1.100000 Total energy: -583.469181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.469181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.660958 (E_RNA) where: Base-Base interactions energy: -420.214 where: short stacking energy: -160.907 Base-Backbone interact. energy: -0.001 local terms energy: -163.445480 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -584.502079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.502079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.685150 (E_RNA) where: Base-Base interactions energy: -428.481 where: short stacking energy: -166.028 Base-Backbone interact. energy: -0.002 local terms energy: -156.202903 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -570.717123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.717123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.189173 (E_RNA) where: Base-Base interactions energy: -427.720 where: short stacking energy: -166.821 Base-Backbone interact. energy: -0.158 local terms energy: -143.310980 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -504.629973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.629973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.923863 (E_RNA) where: Base-Base interactions energy: -371.077 where: short stacking energy: -138.913 Base-Backbone interact. energy: 0.093 local terms energy: -135.940376 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -519.845290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.845290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.281979 (E_RNA) where: Base-Base interactions energy: -381.028 where: short stacking energy: -141.143 Base-Backbone interact. energy: 0.265 local terms energy: -139.519114 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -40.014 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -488.676955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.676955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.937373 (E_RNA) where: Base-Base interactions energy: -370.527 where: short stacking energy: -132.159 Base-Backbone interact. energy: 1.243 local terms energy: -120.653484 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -36.012 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -600.218079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.218079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.587036 (E_RNA) where: Base-Base interactions energy: -439.509 where: short stacking energy: -169.528 Base-Backbone interact. energy: -0.037 local terms energy: -161.040603 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -48.986 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: 181 Temperature: 0.950000 Total energy: -605.263525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.263525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.693609 (E_RNA) where: Base-Base interactions energy: -445.508 where: short stacking energy: -174.104 Base-Backbone interact. energy: -0.003 local terms energy: -160.182918 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -50.629 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: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -594.021995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.021995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.173530 (E_RNA) where: Base-Base interactions energy: -428.080 where: short stacking energy: -162.490 Base-Backbone interact. energy: -0.001 local terms energy: -166.194587 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -599.499505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.499505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.708428 (E_RNA) where: Base-Base interactions energy: -435.115 where: short stacking energy: -171.744 Base-Backbone interact. energy: -0.000 local terms energy: -164.593031 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -47.894 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: 181 Temperature: 1.100000 Total energy: -584.187734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.187734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.417146 (E_RNA) where: Base-Base interactions energy: -423.614 where: short stacking energy: -164.537 Base-Backbone interact. energy: -0.430 local terms energy: -160.372376 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -50.596 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: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -574.395922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.395922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.908190 (E_RNA) where: Base-Base interactions energy: -427.312 where: short stacking energy: -169.274 Base-Backbone interact. energy: -0.000 local terms energy: -147.595446 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -575.682194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.682194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.905918 (E_RNA) where: Base-Base interactions energy: -416.493 where: short stacking energy: -159.654 Base-Backbone interact. energy: -0.001 local terms energy: -159.412470 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -517.729518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.729518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.994398 (E_RNA) where: Base-Base interactions energy: -383.017 where: short stacking energy: -141.142 Base-Backbone interact. energy: -0.265 local terms energy: -135.712948 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -491.009794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.009794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.529004 (E_RNA) where: Base-Base interactions energy: -371.804 where: short stacking energy: -135.795 Base-Backbone interact. energy: 0.069 local terms energy: -120.794913 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 1.519 (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: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -494.482890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.482890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.956457 (E_RNA) where: Base-Base interactions energy: -379.342 where: short stacking energy: -135.973 Base-Backbone interact. energy: -1.425 local terms energy: -122.189977 where: bonds (distance) C4'-P energy: -8.946 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 8.474 (S_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: 182 Temperature: 0.900000 Total energy: -606.041213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.041213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.113285 (E_RNA) where: Base-Base interactions energy: -444.834 where: short stacking energy: -170.484 Base-Backbone interact. energy: -0.002 local terms energy: -161.276913 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -50.425 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: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -597.929137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.929137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.408140 (E_RNA) where: Base-Base interactions energy: -434.208 where: short stacking energy: -167.871 Base-Backbone interact. energy: -0.001 local terms energy: -164.199767 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -606.200819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.200819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.461455 (E_RNA) where: Base-Base interactions energy: -436.693 where: short stacking energy: -173.635 Base-Backbone interact. energy: -0.000 local terms energy: -169.767681 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -36.384 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -583.249252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.249252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.595839 (E_RNA) where: Base-Base interactions energy: -434.016 where: short stacking energy: -167.280 Base-Backbone interact. energy: -0.002 local terms energy: -149.577603 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -582.018254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.018254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.254226 (E_RNA) where: Base-Base interactions energy: -432.112 where: short stacking energy: -167.841 Base-Backbone interact. energy: -0.000 local terms energy: -150.141991 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -580.942418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.942418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.439263 (E_RNA) where: Base-Base interactions energy: -432.832 where: short stacking energy: -169.245 Base-Backbone interact. energy: -0.001 local terms energy: -148.606499 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -574.611500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.611500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.957552 (E_RNA) where: Base-Base interactions energy: -423.700 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.007 local terms energy: -151.250795 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -503.508701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.508701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.241634 (E_RNA) where: Base-Base interactions energy: -376.467 where: short stacking energy: -134.745 Base-Backbone interact. energy: 2.200 local terms energy: -130.974202 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -509.198496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.198496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.948332 (E_RNA) where: Base-Base interactions energy: -377.485 where: short stacking energy: -129.461 Base-Backbone interact. energy: 0.331 local terms energy: -134.794188 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -472.137050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.137050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.608105 (E_RNA) where: Base-Base interactions energy: -349.216 where: short stacking energy: -127.692 Base-Backbone interact. energy: 1.148 local terms energy: -126.539637 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -615.406923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.406923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.756929 (E_RNA) where: Base-Base interactions energy: -443.435 where: short stacking energy: -173.819 Base-Backbone interact. energy: -0.013 local terms energy: -172.308819 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -601.178244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.178244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.342865 (E_RNA) where: Base-Base interactions energy: -432.502 where: short stacking energy: -163.345 Base-Backbone interact. energy: -0.002 local terms energy: -168.839090 where: bonds (distance) C4'-P energy: -32.583 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -588.904138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.904138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.284176 (E_RNA) where: Base-Base interactions energy: -427.508 where: short stacking energy: -170.591 Base-Backbone interact. energy: -0.041 local terms energy: -161.735071 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -49.653 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: 183 Temperature: 1.050000 Total energy: -584.429990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.429990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.801016 (E_RNA) where: Base-Base interactions energy: -432.153 where: short stacking energy: -170.828 Base-Backbone interact. energy: -0.001 local terms energy: -152.646935 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -569.157711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.157711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.848718 (E_RNA) where: Base-Base interactions energy: -424.299 where: short stacking energy: -167.623 Base-Backbone interact. energy: -0.004 local terms energy: -145.545660 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -581.235821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.235821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.581301 (E_RNA) where: Base-Base interactions energy: -423.401 where: short stacking energy: -163.942 Base-Backbone interact. energy: 0.305 local terms energy: -158.485406 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -573.218490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.218490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.487975 (E_RNA) where: Base-Base interactions energy: -433.414 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.001 local terms energy: -140.073441 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -50.228 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: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -506.601756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.601756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.624778 (E_RNA) where: Base-Base interactions energy: -376.089 where: short stacking energy: -135.490 Base-Backbone interact. energy: -0.593 local terms energy: -134.942930 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 5.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -507.673639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.673639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.079494 (E_RNA) where: Base-Base interactions energy: -382.726 where: short stacking energy: -143.437 Base-Backbone interact. energy: -1.271 local terms energy: -124.082437 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -38.408 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: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -471.659074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.659074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.619898 (E_RNA) where: Base-Base interactions energy: -358.949 where: short stacking energy: -134.394 Base-Backbone interact. energy: 1.006 local terms energy: -115.122562 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -9.712 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -613.386778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.386778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.839209 (E_RNA) where: Base-Base interactions energy: -445.644 where: short stacking energy: -172.305 Base-Backbone interact. energy: -0.003 local terms energy: -168.304310 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -53.623 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -602.739354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.739354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.199182 (E_RNA) where: Base-Base interactions energy: -438.970 where: short stacking energy: -168.899 Base-Backbone interact. energy: -0.167 local terms energy: -165.418086 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -589.524089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.524089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.792722 (E_RNA) where: Base-Base interactions energy: -430.031 where: short stacking energy: -161.784 Base-Backbone interact. energy: -0.008 local terms energy: -159.753292 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -47.034 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: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -590.812086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.812086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.991192 (E_RNA) where: Base-Base interactions energy: -442.232 where: short stacking energy: -170.254 Base-Backbone interact. energy: -0.012 local terms energy: -148.747318 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -588.968179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.968179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.130249 (E_RNA) where: Base-Base interactions energy: -431.925 where: short stacking energy: -170.641 Base-Backbone interact. energy: -0.000 local terms energy: -157.204626 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -581.000801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.000801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.652103 (E_RNA) where: Base-Base interactions energy: -424.543 where: short stacking energy: -161.967 Base-Backbone interact. energy: -0.001 local terms energy: -157.108564 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -49.820 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: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -508.364476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.364476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.600552 (E_RNA) where: Base-Base interactions energy: -384.354 where: short stacking energy: -134.224 Base-Backbone interact. energy: -1.045 local terms energy: -126.202179 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -32.393 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: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -565.672264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.672264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.401992 (E_RNA) where: Base-Base interactions energy: -412.045 where: short stacking energy: -164.022 Base-Backbone interact. energy: -0.002 local terms energy: -154.355806 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -482.969649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.969649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.778524 (E_RNA) where: Base-Base interactions energy: -364.535 where: short stacking energy: -131.589 Base-Backbone interact. energy: -0.890 local terms energy: -118.360969 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -36.290 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -498.311128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.311128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.229418 (E_RNA) where: Base-Base interactions energy: -371.627 where: short stacking energy: -140.562 Base-Backbone interact. energy: -0.551 local terms energy: -127.051197 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -39.671 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: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -607.394616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.394616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.558598 (E_RNA) where: Base-Base interactions energy: -444.081 where: short stacking energy: -173.926 Base-Backbone interact. energy: -0.001 local terms energy: -163.477472 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -49.411 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: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -606.789236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.789236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.854124 (E_RNA) where: Base-Base interactions energy: -446.303 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.078 local terms energy: -160.473705 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -608.974412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.974412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.348790 (E_RNA) where: Base-Base interactions energy: -443.629 where: short stacking energy: -171.809 Base-Backbone interact. energy: -0.007 local terms energy: -165.713112 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -53.391 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -584.405247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.405247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.539630 (E_RNA) where: Base-Base interactions energy: -435.940 where: short stacking energy: -168.214 Base-Backbone interact. energy: -0.043 local terms energy: -148.557179 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -49.751 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: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -587.598064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.598064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.610259 (E_RNA) where: Base-Base interactions energy: -428.249 where: short stacking energy: -168.768 Base-Backbone interact. energy: -0.007 local terms energy: -160.353813 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -50.448 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: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -577.599815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.599815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.866160 (E_RNA) where: Base-Base interactions energy: -420.962 where: short stacking energy: -165.191 Base-Backbone interact. energy: -0.002 local terms energy: -156.902274 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -514.519469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.519469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.139222 (E_RNA) where: Base-Base interactions energy: -382.192 where: short stacking energy: -140.510 Base-Backbone interact. energy: 0.242 local terms energy: -133.188888 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -561.623260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.623260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.948405 (E_RNA) where: Base-Base interactions energy: -423.301 where: short stacking energy: -165.074 Base-Backbone interact. energy: -0.001 local terms energy: -138.646405 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -489.609003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.609003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.874896 (E_RNA) where: Base-Base interactions energy: -365.350 where: short stacking energy: -136.077 Base-Backbone interact. energy: 3.851 local terms energy: -129.453461 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -508.365026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.365026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.533362 (E_RNA) where: Base-Base interactions energy: -381.897 where: short stacking energy: -139.194 Base-Backbone interact. energy: 1.389 local terms energy: -129.025277 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -607.205113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.205113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.368579 (E_RNA) where: Base-Base interactions energy: -442.073 where: short stacking energy: -172.470 Base-Backbone interact. energy: -0.001 local terms energy: -165.294788 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -610.274248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.274248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.329397 (E_RNA) where: Base-Base interactions energy: -443.740 where: short stacking energy: -174.411 Base-Backbone interact. energy: -0.000 local terms energy: -166.588999 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -35.661 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -595.908333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.908333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.224537 (E_RNA) where: Base-Base interactions energy: -440.345 where: short stacking energy: -169.611 Base-Backbone interact. energy: -0.030 local terms energy: -155.849808 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -48.185 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: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -588.993313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.993313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.079280 (E_RNA) where: Base-Base interactions energy: -431.696 where: short stacking energy: -163.276 Base-Backbone interact. energy: -0.034 local terms energy: -157.350110 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -588.759221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.759221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.998422 (E_RNA) where: Base-Base interactions energy: -445.824 where: short stacking energy: -172.402 Base-Backbone interact. energy: -0.004 local terms energy: -143.170146 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -48.053 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: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -580.405180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.405180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.590343 (E_RNA) where: Base-Base interactions energy: -426.903 where: short stacking energy: -164.440 Base-Backbone interact. energy: 0.249 local terms energy: -153.936540 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -49.981 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: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -574.383343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.383343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.982666 (E_RNA) where: Base-Base interactions energy: -425.834 where: short stacking energy: -164.765 Base-Backbone interact. energy: -0.043 local terms energy: -149.104953 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -47.402 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: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -494.369028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.369028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.739427 (E_RNA) where: Base-Base interactions energy: -350.747 where: short stacking energy: -134.053 Base-Backbone interact. energy: -1.236 local terms energy: -146.756165 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -487.777301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.777301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.393321 (E_RNA) where: Base-Base interactions energy: -376.285 where: short stacking energy: -142.344 Base-Backbone interact. energy: 1.654 local terms energy: -115.125539 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -497.399369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.399369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.472772 (E_RNA) where: Base-Base interactions energy: -375.921 where: short stacking energy: -144.365 Base-Backbone interact. energy: 4.514 local terms energy: -128.065809 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -611.118649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.118649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.399637 (E_RNA) where: Base-Base interactions energy: -450.922 where: short stacking energy: -174.310 Base-Backbone interact. energy: -0.000 local terms energy: -160.477216 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -602.604222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.604222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.721866 (E_RNA) where: Base-Base interactions energy: -441.181 where: short stacking energy: -170.022 Base-Backbone interact. energy: -0.021 local terms energy: -161.519466 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -606.740549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.740549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.899414 (E_RNA) where: Base-Base interactions energy: -442.015 where: short stacking energy: -173.164 Base-Backbone interact. energy: -0.002 local terms energy: -164.882265 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -22.256 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: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -590.486213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.486213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.602796 (E_RNA) where: Base-Base interactions energy: -431.459 where: short stacking energy: -165.257 Base-Backbone interact. energy: -0.041 local terms energy: -159.102468 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -580.949864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.949864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.120050 (E_RNA) where: Base-Base interactions energy: -426.306 where: short stacking energy: -164.536 Base-Backbone interact. energy: -0.001 local terms energy: -154.813736 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -575.450025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.450025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.514611 (E_RNA) where: Base-Base interactions energy: -416.713 where: short stacking energy: -162.697 Base-Backbone interact. energy: -0.619 local terms energy: -159.181831 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -52.833 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -576.883054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.883054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.385208 (E_RNA) where: Base-Base interactions energy: -423.920 where: short stacking energy: -162.259 Base-Backbone interact. energy: -0.001 local terms energy: -153.856715 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.502 (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: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -513.123342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.123342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.861343 (E_RNA) where: Base-Base interactions energy: -375.343 where: short stacking energy: -133.352 Base-Backbone interact. energy: -0.131 local terms energy: -138.386592 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -512.232222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.232222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.059959 (E_RNA) where: Base-Base interactions energy: -383.337 where: short stacking energy: -141.450 Base-Backbone interact. energy: -0.276 local terms energy: -129.446721 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -494.684325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.684325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.309479 (E_RNA) where: Base-Base interactions energy: -362.904 where: short stacking energy: -128.432 Base-Backbone interact. energy: 1.997 local terms energy: -135.402276 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -34.682 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -612.818544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.818544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.154755 (E_RNA) where: Base-Base interactions energy: -448.519 where: short stacking energy: -171.283 Base-Backbone interact. energy: -0.001 local terms energy: -164.634230 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -602.651518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.651518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.920825 (E_RNA) where: Base-Base interactions energy: -440.884 where: short stacking energy: -169.327 Base-Backbone interact. energy: -0.122 local terms energy: -161.914685 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -52.488 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: 3, replica: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -592.015389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.015389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.190086 (E_RNA) where: Base-Base interactions energy: -437.290 where: short stacking energy: -172.548 Base-Backbone interact. energy: -0.239 local terms energy: -154.660857 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -48.819 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: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -581.893091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.893091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.989615 (E_RNA) where: Base-Base interactions energy: -428.351 where: short stacking energy: -166.252 Base-Backbone interact. energy: -0.001 local terms energy: -153.637937 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -581.579270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.579270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.770088 (E_RNA) where: Base-Base interactions energy: -423.637 where: short stacking energy: -160.784 Base-Backbone interact. energy: -0.005 local terms energy: -158.128796 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -575.933549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.933549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.118756 (E_RNA) where: Base-Base interactions energy: -421.555 where: short stacking energy: -160.869 Base-Backbone interact. energy: -0.002 local terms energy: -154.562442 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -47.722 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: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -577.145115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.145115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.269940 (E_RNA) where: Base-Base interactions energy: -425.044 where: short stacking energy: -163.365 Base-Backbone interact. energy: -0.005 local terms energy: -152.220399 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -48.168 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: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -507.114490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.114490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.566336 (E_RNA) where: Base-Base interactions energy: -388.519 where: short stacking energy: -141.533 Base-Backbone interact. energy: 2.736 local terms energy: -121.783095 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -478.992138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.992138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.591902 (E_RNA) where: Base-Base interactions energy: -363.236 where: short stacking energy: -124.137 Base-Backbone interact. energy: 2.477 local terms energy: -122.832348 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -33.669 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -501.074286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.074286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.199149 (E_RNA) where: Base-Base interactions energy: -377.554 where: short stacking energy: -135.833 Base-Backbone interact. energy: -0.195 local terms energy: -126.450165 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 3.125 (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: 189 Temperature: 0.900000 Total energy: -609.229291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.229291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.646053 (E_RNA) where: Base-Base interactions energy: -440.896 where: short stacking energy: -164.865 Base-Backbone interact. energy: -0.125 local terms energy: -168.625399 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -607.110380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.110380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.290042 (E_RNA) where: Base-Base interactions energy: -443.609 where: short stacking energy: -171.567 Base-Backbone interact. energy: -0.122 local terms energy: -163.558724 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -52.404 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: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -601.066174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.066174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.586724 (E_RNA) where: Base-Base interactions energy: -437.924 where: short stacking energy: -168.653 Base-Backbone interact. energy: -0.125 local terms energy: -163.536884 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -592.156306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.156306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.233605 (E_RNA) where: Base-Base interactions energy: -439.915 where: short stacking energy: -172.871 Base-Backbone interact. energy: -0.001 local terms energy: -152.317693 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -49.519 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: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -582.459050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.459050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.854468 (E_RNA) where: Base-Base interactions energy: -433.332 where: short stacking energy: -166.586 Base-Backbone interact. energy: -0.003 local terms energy: -149.518989 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -569.404846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.404846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.878915 (E_RNA) where: Base-Base interactions energy: -427.638 where: short stacking energy: -164.309 Base-Backbone interact. energy: -0.005 local terms energy: -142.236459 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -570.703107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.703107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.130139 (E_RNA) where: Base-Base interactions energy: -409.686 where: short stacking energy: -155.284 Base-Backbone interact. energy: -0.001 local terms energy: -161.443266 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -49.271 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: 189 Temperature: 1.250000 Total energy: -505.448622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.448622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.891718 (E_RNA) where: Base-Base interactions energy: -371.854 where: short stacking energy: -139.953 Base-Backbone interact. energy: 0.073 local terms energy: -137.110023 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -502.682900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.682900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.859444 (E_RNA) where: Base-Base interactions energy: -374.469 where: short stacking energy: -133.799 Base-Backbone interact. energy: 0.332 local terms energy: -130.545742 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -32.926 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -461.384307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.384307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.417799 (E_RNA) where: Base-Base interactions energy: -345.337 where: short stacking energy: -124.450 Base-Backbone interact. energy: 2.958 local terms energy: -121.039509 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -608.454611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.454611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.603566 (E_RNA) where: Base-Base interactions energy: -440.244 where: short stacking energy: -171.351 Base-Backbone interact. energy: -0.001 local terms energy: -168.358622 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -602.927437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.927437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.120701 (E_RNA) where: Base-Base interactions energy: -444.240 where: short stacking energy: -173.553 Base-Backbone interact. energy: -0.008 local terms energy: -158.872666 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -590.117850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.117850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.448650 (E_RNA) where: Base-Base interactions energy: -427.834 where: short stacking energy: -167.223 Base-Backbone interact. energy: -0.009 local terms energy: -162.605261 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -590.610427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.610427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.949823 (E_RNA) where: Base-Base interactions energy: -434.976 where: short stacking energy: -168.036 Base-Backbone interact. energy: -0.280 local terms energy: -155.694292 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -585.765279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.765279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.003920 (E_RNA) where: Base-Base interactions energy: -427.696 where: short stacking energy: -167.672 Base-Backbone interact. energy: -0.238 local terms energy: -158.069774 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -50.482 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: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -577.735388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.735388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.930114 (E_RNA) where: Base-Base interactions energy: -417.712 where: short stacking energy: -161.547 Base-Backbone interact. energy: -0.001 local terms energy: -160.471250 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -578.599836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.599836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.825149 (E_RNA) where: Base-Base interactions energy: -417.605 where: short stacking energy: -158.701 Base-Backbone interact. energy: -0.015 local terms energy: -161.204954 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -51.151 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: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -502.467998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.467998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.559590 (E_RNA) where: Base-Base interactions energy: -378.831 where: short stacking energy: -149.450 Base-Backbone interact. energy: -0.419 local terms energy: -125.310144 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -489.430368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.430368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.002067 (E_RNA) where: Base-Base interactions energy: -368.907 where: short stacking energy: -139.156 Base-Backbone interact. energy: 0.185 local terms energy: -123.280742 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -482.430035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.430035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.416573 (E_RNA) where: Base-Base interactions energy: -365.612 where: short stacking energy: -135.738 Base-Backbone interact. energy: 2.494 local terms energy: -120.298196 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -11.909 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -610.196950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.196950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.326461 (E_RNA) where: Base-Base interactions energy: -447.202 where: short stacking energy: -174.432 Base-Backbone interact. energy: -0.001 local terms energy: -163.123110 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -48.465 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: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -605.341472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.341472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.450075 (E_RNA) where: Base-Base interactions energy: -439.333 where: short stacking energy: -170.660 Base-Backbone interact. energy: -0.002 local terms energy: -166.115659 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -50.056 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: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -598.375632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.375632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.497446 (E_RNA) where: Base-Base interactions energy: -444.534 where: short stacking energy: -173.329 Base-Backbone interact. energy: -0.002 local terms energy: -153.961250 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -52.015 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: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -589.712204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.712204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.841685 (E_RNA) where: Base-Base interactions energy: -433.491 where: short stacking energy: -166.628 Base-Backbone interact. energy: -0.001 local terms energy: -156.349400 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -582.695845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.695845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.981557 (E_RNA) where: Base-Base interactions energy: -430.864 where: short stacking energy: -167.195 Base-Backbone interact. energy: -0.001 local terms energy: -152.116747 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -49.771 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: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -582.486229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.486229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.901343 (E_RNA) where: Base-Base interactions energy: -437.030 where: short stacking energy: -173.511 Base-Backbone interact. energy: -0.002 local terms energy: -145.869538 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -48.971 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: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -565.689546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.689546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.001036 (E_RNA) where: Base-Base interactions energy: -421.600 where: short stacking energy: -162.776 Base-Backbone interact. energy: -0.002 local terms energy: -144.399329 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -509.884104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.884104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.680764 (E_RNA) where: Base-Base interactions energy: -381.635 where: short stacking energy: -137.229 Base-Backbone interact. energy: 1.725 local terms energy: -130.770769 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -493.771237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.771237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.591911 (E_RNA) where: Base-Base interactions energy: -364.170 where: short stacking energy: -126.982 Base-Backbone interact. energy: 0.641 local terms energy: -131.063176 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -488.310739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.310739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.615601 (E_RNA) where: Base-Base interactions energy: -375.291 where: short stacking energy: -135.837 Base-Backbone interact. energy: 4.211 local terms energy: -118.611944 where: bonds (distance) C4'-P energy: -12.497 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -607.989643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.989643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.137242 (E_RNA) where: Base-Base interactions energy: -441.929 where: short stacking energy: -172.516 Base-Backbone interact. energy: -0.290 local terms energy: -165.918907 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -610.252032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.252032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.296944 (E_RNA) where: Base-Base interactions energy: -441.227 where: short stacking energy: -169.521 Base-Backbone interact. energy: -0.000 local terms energy: -169.069030 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -603.787045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.787045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.169027 (E_RNA) where: Base-Base interactions energy: -442.383 where: short stacking energy: -176.027 Base-Backbone interact. energy: -0.000 local terms energy: -161.786068 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -51.608 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: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -592.240771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.240771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.453858 (E_RNA) where: Base-Base interactions energy: -433.987 where: short stacking energy: -163.321 Base-Backbone interact. energy: -0.000 local terms energy: -158.467061 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -48.628 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: 192 Temperature: 1.100000 Total energy: -574.727956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.727956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.989827 (E_RNA) where: Base-Base interactions energy: -425.541 where: short stacking energy: -164.222 Base-Backbone interact. energy: -0.414 local terms energy: -149.788648 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -578.188423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.188423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.540967 (E_RNA) where: Base-Base interactions energy: -423.633 where: short stacking energy: -160.713 Base-Backbone interact. energy: -0.577 local terms energy: -154.330642 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -50.195 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: 192 Temperature: 1.200000 Total energy: -583.024873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.024873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.135076 (E_RNA) where: Base-Base interactions energy: -432.426 where: short stacking energy: -163.516 Base-Backbone interact. energy: -0.244 local terms energy: -150.464976 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -49.901 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: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -511.174897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.174897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.436204 (E_RNA) where: Base-Base interactions energy: -385.024 where: short stacking energy: -139.222 Base-Backbone interact. energy: 1.634 local terms energy: -128.046234 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -36.618 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -507.157369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.157369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.510109 (E_RNA) where: Base-Base interactions energy: -376.798 where: short stacking energy: -137.260 Base-Backbone interact. energy: 3.173 local terms energy: -135.532437 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -493.973352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.973352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.438281 (E_RNA) where: Base-Base interactions energy: -376.439 where: short stacking energy: -138.555 Base-Backbone interact. energy: 5.095 local terms energy: -123.094129 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -38.214 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: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -599.294651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.294651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.533452 (E_RNA) where: Base-Base interactions energy: -445.759 where: short stacking energy: -173.586 Base-Backbone interact. energy: 0.090 local terms energy: -153.864420 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -605.311988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.311988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.456365 (E_RNA) where: Base-Base interactions energy: -440.502 where: short stacking energy: -168.808 Base-Backbone interact. energy: -0.000 local terms energy: -164.954256 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -49.772 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: 193 Temperature: 1.000000 Total energy: -607.763145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.763145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.057761 (E_RNA) where: Base-Base interactions energy: -441.673 where: short stacking energy: -168.838 Base-Backbone interact. energy: -0.000 local terms energy: -166.384873 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -590.073006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.073006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.768663 (E_RNA) where: Base-Base interactions energy: -430.273 where: short stacking energy: -169.229 Base-Backbone interact. energy: -0.001 local terms energy: -160.495003 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -51.143 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: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -591.548720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.548720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.695951 (E_RNA) where: Base-Base interactions energy: -426.866 where: short stacking energy: -162.329 Base-Backbone interact. energy: -0.001 local terms energy: -164.828866 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -574.144081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.144081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.798554 (E_RNA) where: Base-Base interactions energy: -420.992 where: short stacking energy: -161.726 Base-Backbone interact. energy: -0.058 local terms energy: -153.748629 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -570.713714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.713714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.991134 (E_RNA) where: Base-Base interactions energy: -419.395 where: short stacking energy: -164.792 Base-Backbone interact. energy: -0.083 local terms energy: -151.512902 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -49.230 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: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -515.553006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.553006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.869449 (E_RNA) where: Base-Base interactions energy: -380.560 where: short stacking energy: -137.363 Base-Backbone interact. energy: -1.241 local terms energy: -134.069047 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -488.566201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.566201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.709366 (E_RNA) where: Base-Base interactions energy: -375.783 where: short stacking energy: -135.276 Base-Backbone interact. energy: 1.414 local terms energy: -115.340030 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -30.945 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -486.512748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.512748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.670197 (E_RNA) where: Base-Base interactions energy: -362.800 where: short stacking energy: -141.936 Base-Backbone interact. energy: 2.168 local terms energy: -132.039106 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: 6.157 (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: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -608.316655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.316655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.574347 (E_RNA) where: Base-Base interactions energy: -442.885 where: short stacking energy: -167.842 Base-Backbone interact. energy: -0.000 local terms energy: -165.689180 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -596.871345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.871345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.034365 (E_RNA) where: Base-Base interactions energy: -436.794 where: short stacking energy: -168.883 Base-Backbone interact. energy: -0.011 local terms energy: -160.228665 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -49.171 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: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -599.812981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.812981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.936439 (E_RNA) where: Base-Base interactions energy: -440.866 where: short stacking energy: -171.188 Base-Backbone interact. energy: -0.122 local terms energy: -158.948381 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -52.723 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: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -587.068487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.068487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.179252 (E_RNA) where: Base-Base interactions energy: -427.594 where: short stacking energy: -164.494 Base-Backbone interact. energy: -0.445 local terms energy: -160.118656 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -599.582998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.582998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.119803 (E_RNA) where: Base-Base interactions energy: -428.857 where: short stacking energy: -165.005 Base-Backbone interact. energy: -0.000 local terms energy: -171.262723 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -580.343348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.343348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.302558 (E_RNA) where: Base-Base interactions energy: -422.064 where: short stacking energy: -164.534 Base-Backbone interact. energy: -0.001 local terms energy: -159.237935 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -566.511776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.511776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.948276 (E_RNA) where: Base-Base interactions energy: -416.125 where: short stacking energy: -159.677 Base-Backbone interact. energy: -0.006 local terms energy: -150.817098 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -526.788412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.788412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.841285 (E_RNA) where: Base-Base interactions energy: -387.251 where: short stacking energy: -142.839 Base-Backbone interact. energy: 1.937 local terms energy: -142.527762 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -512.471736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.471736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.782960 (E_RNA) where: Base-Base interactions energy: -382.319 where: short stacking energy: -145.284 Base-Backbone interact. energy: -0.652 local terms energy: -130.812080 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 1.311 (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: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -476.449573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.449573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.746262 (E_RNA) where: Base-Base interactions energy: -357.387 where: short stacking energy: -131.521 Base-Backbone interact. energy: -0.285 local terms energy: -122.073711 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 3.297 (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: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -613.624400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.624400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.798572 (E_RNA) where: Base-Base interactions energy: -451.777 where: short stacking energy: -175.294 Base-Backbone interact. energy: -0.001 local terms energy: -162.021546 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -605.091346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.091346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.283492 (E_RNA) where: Base-Base interactions energy: -447.146 where: short stacking energy: -174.194 Base-Backbone interact. energy: -0.043 local terms energy: -158.094945 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -51.424 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: 195 Temperature: 1.000000 Total energy: -593.680898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.680898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.037018 (E_RNA) where: Base-Base interactions energy: -432.423 where: short stacking energy: -168.173 Base-Backbone interact. energy: -0.239 local terms energy: -161.375749 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -48.713 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: 195 Temperature: 1.050000 Total energy: -596.003833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.003833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.260514 (E_RNA) where: Base-Base interactions energy: -435.176 where: short stacking energy: -171.184 Base-Backbone interact. energy: -0.006 local terms energy: -161.078611 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -51.817 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -583.559040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.559040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.848146 (E_RNA) where: Base-Base interactions energy: -438.720 where: short stacking energy: -169.201 Base-Backbone interact. energy: -0.004 local terms energy: -145.124576 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -50.692 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: 195 Temperature: 1.150000 Total energy: -591.167748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.167748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.349492 (E_RNA) where: Base-Base interactions energy: -432.187 where: short stacking energy: -169.376 Base-Backbone interact. energy: -0.001 local terms energy: -159.161436 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -53.944 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: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -569.192534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.192534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.543556 (E_RNA) where: Base-Base interactions energy: -429.498 where: short stacking energy: -165.209 Base-Backbone interact. energy: -0.009 local terms energy: -140.036655 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -513.584759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.584759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.550942 (E_RNA) where: Base-Base interactions energy: -385.369 where: short stacking energy: -136.982 Base-Backbone interact. energy: -0.881 local terms energy: -131.300333 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 3.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -520.258160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.258160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.484487 (E_RNA) where: Base-Base interactions energy: -394.664 where: short stacking energy: -140.185 Base-Backbone interact. energy: 0.633 local terms energy: -126.454252 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -39.936 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -479.258433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.258433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.566136 (E_RNA) where: Base-Base interactions energy: -361.177 where: short stacking energy: -128.478 Base-Backbone interact. energy: 0.029 local terms energy: -119.417766 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -34.069 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -619.623017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.623017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.722883 (E_RNA) where: Base-Base interactions energy: -452.264 where: short stacking energy: -176.175 Base-Backbone interact. energy: -0.122 local terms energy: -167.336380 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -51.961 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: 196 Temperature: 0.950000 Total energy: -607.175195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.175195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.582515 (E_RNA) where: Base-Base interactions energy: -444.925 where: short stacking energy: -176.980 Base-Backbone interact. energy: -0.001 local terms energy: -162.656945 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -595.387489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.387489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.580969 (E_RNA) where: Base-Base interactions energy: -432.697 where: short stacking energy: -169.738 Base-Backbone interact. energy: -0.042 local terms energy: -162.842507 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -595.215187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.215187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.497792 (E_RNA) where: Base-Base interactions energy: -439.974 where: short stacking energy: -171.539 Base-Backbone interact. energy: -0.041 local terms energy: -155.482981 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -51.291 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: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -588.239261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.239261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.490470 (E_RNA) where: Base-Base interactions energy: -434.849 where: short stacking energy: -170.067 Base-Backbone interact. energy: -0.003 local terms energy: -153.638202 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -49.288 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: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -557.129132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.129132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.679110 (E_RNA) where: Base-Base interactions energy: -411.380 where: short stacking energy: -151.563 Base-Backbone interact. energy: -0.002 local terms energy: -146.296604 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -46.970 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: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -563.786004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.786004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.123392 (E_RNA) where: Base-Base interactions energy: -421.460 where: short stacking energy: -165.386 Base-Backbone interact. energy: -0.004 local terms energy: -142.659224 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -493.486549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.486549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.087381 (E_RNA) where: Base-Base interactions energy: -344.751 where: short stacking energy: -129.807 Base-Backbone interact. energy: 1.799 local terms energy: -152.134744 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -41.144 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -509.624601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.624601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.857376 (E_RNA) where: Base-Base interactions energy: -387.870 where: short stacking energy: -148.058 Base-Backbone interact. energy: 0.011 local terms energy: -121.997861 where: bonds (distance) C4'-P energy: -10.865 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -41.514 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: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -464.912726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.912726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.207064 (E_RNA) where: Base-Base interactions energy: -348.996 where: short stacking energy: -127.209 Base-Backbone interact. energy: 2.282 local terms energy: -121.493051 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -34.511 Dist. restrs. and SS energy: 3.294 (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: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -608.163469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.163469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.493257 (E_RNA) where: Base-Base interactions energy: -449.226 where: short stacking energy: -174.301 Base-Backbone interact. energy: -0.000 local terms energy: -159.266544 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -609.341372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.341372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.771586 (E_RNA) where: Base-Base interactions energy: -445.352 where: short stacking energy: -172.738 Base-Backbone interact. energy: -0.001 local terms energy: -164.418658 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -51.887 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: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -598.357611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.357611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.750230 (E_RNA) where: Base-Base interactions energy: -434.885 where: short stacking energy: -167.790 Base-Backbone interact. energy: -0.002 local terms energy: -163.864076 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -51.400 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: 197 Temperature: 1.050000 Total energy: -592.111834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.111834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.564535 (E_RNA) where: Base-Base interactions energy: -429.953 where: short stacking energy: -168.126 Base-Backbone interact. energy: -0.123 local terms energy: -162.489178 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -586.888775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.888775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.054999 (E_RNA) where: Base-Base interactions energy: -429.743 where: short stacking energy: -165.103 Base-Backbone interact. energy: -0.005 local terms energy: -157.307189 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -50.918 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: 197 Temperature: 1.150000 Total energy: -579.809131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.809131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.972746 (E_RNA) where: Base-Base interactions energy: -431.418 where: short stacking energy: -165.351 Base-Backbone interact. energy: -0.065 local terms energy: -148.489256 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -551.972106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.972106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.503307 (E_RNA) where: Base-Base interactions energy: -414.798 where: short stacking energy: -159.991 Base-Backbone interact. energy: -0.031 local terms energy: -137.674063 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -47.440 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: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -516.410542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.410542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.013339 (E_RNA) where: Base-Base interactions energy: -383.769 where: short stacking energy: -134.632 Base-Backbone interact. energy: 4.247 local terms energy: -137.491163 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -496.470692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.470692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.229270 (E_RNA) where: Base-Base interactions energy: -367.814 where: short stacking energy: -137.495 Base-Backbone interact. energy: -1.038 local terms energy: -129.377365 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 1.759 (S_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: 197 Temperature: 1.350000 Total energy: -471.247768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.247768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.641133 (E_RNA) where: Base-Base interactions energy: -338.700 where: short stacking energy: -131.206 Base-Backbone interact. energy: -1.080 local terms energy: -134.861713 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -614.299730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.299730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.564856 (E_RNA) where: Base-Base interactions energy: -452.519 where: short stacking energy: -179.565 Base-Backbone interact. energy: -0.002 local terms energy: -162.043983 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -53.091 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -603.445272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.445272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.907109 (E_RNA) where: Base-Base interactions energy: -441.335 where: short stacking energy: -171.861 Base-Backbone interact. energy: -0.001 local terms energy: -162.571423 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -49.056 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: 198 Temperature: 1.000000 Total energy: -594.836381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.836381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.986217 (E_RNA) where: Base-Base interactions energy: -448.362 where: short stacking energy: -174.911 Base-Backbone interact. energy: 1.682 local terms energy: -148.306130 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -47.067 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: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -597.888246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.888246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.074247 (E_RNA) where: Base-Base interactions energy: -436.394 where: short stacking energy: -168.743 Base-Backbone interact. energy: -0.012 local terms energy: -161.668238 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -585.251231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.251231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.580106 (E_RNA) where: Base-Base interactions energy: -433.025 where: short stacking energy: -166.728 Base-Backbone interact. energy: -0.001 local terms energy: -152.554468 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -577.783332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.783332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.155775 (E_RNA) where: Base-Base interactions energy: -428.771 where: short stacking energy: -171.247 Base-Backbone interact. energy: -0.003 local terms energy: -149.381368 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -562.724871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.724871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.258225 (E_RNA) where: Base-Base interactions energy: -418.502 where: short stacking energy: -158.248 Base-Backbone interact. energy: -0.005 local terms energy: -144.751085 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -48.197 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: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -523.237857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.237857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.935849 (E_RNA) where: Base-Base interactions energy: -391.387 where: short stacking energy: -146.247 Base-Backbone interact. energy: 5.993 local terms energy: -138.542225 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -38.352 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: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -480.796884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.796884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.535649 (E_RNA) where: Base-Base interactions energy: -352.086 where: short stacking energy: -123.548 Base-Backbone interact. energy: -0.292 local terms energy: -129.158617 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -463.042140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.042140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.910503 (E_RNA) where: Base-Base interactions energy: -351.123 where: short stacking energy: -129.229 Base-Backbone interact. energy: 0.156 local terms energy: -122.151287 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: 8.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -618.899652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.899652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.029283 (E_RNA) where: Base-Base interactions energy: -442.323 where: short stacking energy: -174.759 Base-Backbone interact. energy: -0.001 local terms energy: -176.704745 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -599.244899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.244899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.514911 (E_RNA) where: Base-Base interactions energy: -444.656 where: short stacking energy: -174.326 Base-Backbone interact. energy: -0.418 local terms energy: -154.440705 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -47.831 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: 199 Temperature: 1.000000 Total energy: -591.327002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.327002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.615246 (E_RNA) where: Base-Base interactions energy: -435.020 where: short stacking energy: -167.939 Base-Backbone interact. energy: -0.002 local terms energy: -156.593249 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -588.906158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.906158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.174910 (E_RNA) where: Base-Base interactions energy: -430.982 where: short stacking energy: -161.254 Base-Backbone interact. energy: -0.010 local terms energy: -158.183598 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -48.814 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: 199 Temperature: 1.100000 Total energy: -578.384385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.384385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.130618 (E_RNA) where: Base-Base interactions energy: -420.247 where: short stacking energy: -160.325 Base-Backbone interact. energy: -0.004 local terms energy: -158.880156 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -49.216 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: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -580.265121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.265121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.094752 (E_RNA) where: Base-Base interactions energy: -417.763 where: short stacking energy: -163.445 Base-Backbone interact. energy: -0.000 local terms energy: -163.330921 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -574.548764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.548764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.870245 (E_RNA) where: Base-Base interactions energy: -422.763 where: short stacking energy: -160.546 Base-Backbone interact. energy: -0.001 local terms energy: -152.107021 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -492.764207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.764207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.501750 (E_RNA) where: Base-Base interactions energy: -367.011 where: short stacking energy: -138.691 Base-Backbone interact. energy: -0.494 local terms energy: -130.996601 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 5.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -504.529518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.529518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.970626 (E_RNA) where: Base-Base interactions energy: -374.933 where: short stacking energy: -134.237 Base-Backbone interact. energy: 1.508 local terms energy: -131.544735 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -476.774350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.774350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.435928 (E_RNA) where: Base-Base interactions energy: -353.302 where: short stacking energy: -135.967 Base-Backbone interact. energy: -0.397 local terms energy: -131.736712 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 8.662 (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: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -599.744248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.744248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.028242 (E_RNA) where: Base-Base interactions energy: -444.817 where: short stacking energy: -176.529 Base-Backbone interact. energy: -0.018 local terms energy: -155.194018 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -48.660 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: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -602.588377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.588377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.729840 (E_RNA) where: Base-Base interactions energy: -440.183 where: short stacking energy: -167.215 Base-Backbone interact. energy: -0.005 local terms energy: -162.541716 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -595.302507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.302507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.627716 (E_RNA) where: Base-Base interactions energy: -432.268 where: short stacking energy: -165.921 Base-Backbone interact. energy: -0.322 local terms energy: -163.037578 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -593.275966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.275966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.699526 (E_RNA) where: Base-Base interactions energy: -428.892 where: short stacking energy: -165.635 Base-Backbone interact. energy: -0.001 local terms energy: -164.806586 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -585.999188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.999188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.247324 (E_RNA) where: Base-Base interactions energy: -431.951 where: short stacking energy: -171.564 Base-Backbone interact. energy: -0.003 local terms energy: -154.294003 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -580.006663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.006663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.033660 (E_RNA) where: Base-Base interactions energy: -430.026 where: short stacking energy: -159.414 Base-Backbone interact. energy: -0.004 local terms energy: -150.004355 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -48.409 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: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -567.629431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.629431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.302499 (E_RNA) where: Base-Base interactions energy: -423.913 where: short stacking energy: -167.754 Base-Backbone interact. energy: -0.003 local terms energy: -144.386014 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -45.661 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: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -494.841412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.841412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.822244 (E_RNA) where: Base-Base interactions energy: -368.793 where: short stacking energy: -137.060 Base-Backbone interact. energy: 0.972 local terms energy: -129.001118 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -32.517 Dist. restrs. and SS energy: 1.981 (S_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: 200 Temperature: 1.300000 Total energy: -487.372635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.372635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.340940 (E_RNA) where: Base-Base interactions energy: -370.556 where: short stacking energy: -135.004 Base-Backbone interact. energy: -0.201 local terms energy: -122.584727 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: 5.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -495.331517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.331517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.921158 (E_RNA) where: Base-Base interactions energy: -385.223 where: short stacking energy: -142.297 Base-Backbone interact. energy: -2.484 local terms energy: -108.214024 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -36.700 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: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -613.046115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.046115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.114279 (E_RNA) where: Base-Base interactions energy: -456.054 where: short stacking energy: -175.984 Base-Backbone interact. energy: -0.001 local terms energy: -157.058889 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -599.971625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.971625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.449772 (E_RNA) where: Base-Base interactions energy: -435.976 where: short stacking energy: -172.739 Base-Backbone interact. energy: -0.001 local terms energy: -164.472575 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -595.522065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.522065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.809893 (E_RNA) where: Base-Base interactions energy: -443.117 where: short stacking energy: -172.392 Base-Backbone interact. energy: -0.001 local terms energy: -152.692084 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -580.443231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.443231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.777409 (E_RNA) where: Base-Base interactions energy: -429.538 where: short stacking energy: -162.803 Base-Backbone interact. energy: -0.005 local terms energy: -151.234678 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -46.978 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: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -581.680405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.680405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.282532 (E_RNA) where: Base-Base interactions energy: -434.005 where: short stacking energy: -166.063 Base-Backbone interact. energy: -0.001 local terms energy: -148.276526 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -48.455 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: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -570.375608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.375608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.548909 (E_RNA) where: Base-Base interactions energy: -423.050 where: short stacking energy: -162.881 Base-Backbone interact. energy: -0.211 local terms energy: -147.287576 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -46.173 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: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -570.532640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.532640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.033487 (E_RNA) where: Base-Base interactions energy: -413.704 where: short stacking energy: -158.927 Base-Backbone interact. energy: -0.001 local terms energy: -157.328810 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -507.178494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.178494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.614892 (E_RNA) where: Base-Base interactions energy: -374.518 where: short stacking energy: -146.889 Base-Backbone interact. energy: -0.418 local terms energy: -139.679405 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -41.267 Dist. restrs. and SS energy: 7.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -502.232409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.232409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.967049 (E_RNA) where: Base-Base interactions energy: -373.027 where: short stacking energy: -138.838 Base-Backbone interact. energy: 0.420 local terms energy: -130.360312 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -36.022 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: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -481.234100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.234100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.041862 (E_RNA) where: Base-Base interactions energy: -365.692 where: short stacking energy: -134.858 Base-Backbone interact. energy: 0.698 local terms energy: -122.047700 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -8.611 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 5.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -621.933327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.933327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.164590 (E_RNA) where: Base-Base interactions energy: -447.736 where: short stacking energy: -170.507 Base-Backbone interact. energy: -0.005 local terms energy: -174.423645 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -34.075 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -52.455 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -601.348484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.348484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.436682 (E_RNA) where: Base-Base interactions energy: -438.265 where: short stacking energy: -173.691 Base-Backbone interact. energy: -0.001 local terms energy: -163.169860 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -48.451 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: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -604.280098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.280098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.666978 (E_RNA) where: Base-Base interactions energy: -434.051 where: short stacking energy: -170.552 Base-Backbone interact. energy: -0.002 local terms energy: -170.613988 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -50.225 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: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -589.303833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.303833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.761430 (E_RNA) where: Base-Base interactions energy: -433.213 where: short stacking energy: -169.455 Base-Backbone interact. energy: -0.156 local terms energy: -156.391818 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -47.796 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: 5, replica: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -581.512494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.512494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.052789 (E_RNA) where: Base-Base interactions energy: -427.180 where: short stacking energy: -168.175 Base-Backbone interact. energy: -0.005 local terms energy: -154.866975 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -44.598 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: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -581.525526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.525526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.832604 (E_RNA) where: Base-Base interactions energy: -422.730 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.000 local terms energy: -159.102516 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -559.369772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.369772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.644962 (E_RNA) where: Base-Base interactions energy: -430.257 where: short stacking energy: -167.182 Base-Backbone interact. energy: -0.022 local terms energy: -129.365286 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -47.108 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: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -487.622394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.622394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.435288 (E_RNA) where: Base-Base interactions energy: -375.232 where: short stacking energy: -135.315 Base-Backbone interact. energy: 0.799 local terms energy: -123.002248 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 9.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -498.424375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.424375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.217603 (E_RNA) where: Base-Base interactions energy: -377.028 where: short stacking energy: -141.133 Base-Backbone interact. energy: -0.305 local terms energy: -121.884796 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -36.642 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -499.240287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.240287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.751516 (E_RNA) where: Base-Base interactions energy: -378.077 where: short stacking energy: -138.651 Base-Backbone interact. energy: 2.004 local terms energy: -123.678855 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -37.972 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: 203 Temperature: 0.900000 Total energy: -607.765573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.765573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.054082 (E_RNA) where: Base-Base interactions energy: -441.502 where: short stacking energy: -172.047 Base-Backbone interact. energy: -0.041 local terms energy: -166.511215 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -599.254059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.254059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.521619 (E_RNA) where: Base-Base interactions energy: -429.917 where: short stacking energy: -166.306 Base-Backbone interact. energy: -0.003 local terms energy: -169.808614 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: 0.268 (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: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -601.176426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.176426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.450468 (E_RNA) where: Base-Base interactions energy: -437.958 where: short stacking energy: -174.143 Base-Backbone interact. energy: -0.005 local terms energy: -163.487384 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -592.853511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.853511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.981581 (E_RNA) where: Base-Base interactions energy: -436.485 where: short stacking energy: -170.409 Base-Backbone interact. energy: -0.001 local terms energy: -156.495181 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -568.957781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.957781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.120523 (E_RNA) where: Base-Base interactions energy: -423.509 where: short stacking energy: -164.142 Base-Backbone interact. energy: -0.003 local terms energy: -145.608761 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -48.552 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: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -569.859972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.859972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.346141 (E_RNA) where: Base-Base interactions energy: -424.816 where: short stacking energy: -164.151 Base-Backbone interact. energy: -0.001 local terms energy: -145.528853 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -570.712616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.712616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.903939 (E_RNA) where: Base-Base interactions energy: -416.113 where: short stacking energy: -159.698 Base-Backbone interact. energy: -0.002 local terms energy: -154.788914 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -506.896885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.896885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.785781 (E_RNA) where: Base-Base interactions energy: -379.838 where: short stacking energy: -141.635 Base-Backbone interact. energy: -0.755 local terms energy: -127.193320 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -477.187039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.187039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.180151 (E_RNA) where: Base-Base interactions energy: -351.277 where: short stacking energy: -130.966 Base-Backbone interact. energy: -0.218 local terms energy: -131.685149 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 5.993 (S_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: 203 Temperature: 1.350000 Total energy: -492.599130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.599130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.118635 (E_RNA) where: Base-Base interactions energy: -364.578 where: short stacking energy: -124.734 Base-Backbone interact. energy: 0.203 local terms energy: -128.743073 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -43.995 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: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -604.372756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.372756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.899203 (E_RNA) where: Base-Base interactions energy: -450.434 where: short stacking energy: -173.366 Base-Backbone interact. energy: -0.001 local terms energy: -154.464315 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -49.469 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: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -591.598187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.598187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.896506 (E_RNA) where: Base-Base interactions energy: -425.756 where: short stacking energy: -163.652 Base-Backbone interact. energy: -0.000 local terms energy: -166.140695 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -49.545 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: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -595.216577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.216577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.338560 (E_RNA) where: Base-Base interactions energy: -435.616 where: short stacking energy: -167.128 Base-Backbone interact. energy: -0.157 local terms energy: -160.509760 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -601.686428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.686428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.810527 (E_RNA) where: Base-Base interactions energy: -441.674 where: short stacking energy: -173.810 Base-Backbone interact. energy: -0.004 local terms energy: -160.133364 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -584.087904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.087904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.249188 (E_RNA) where: Base-Base interactions energy: -433.105 where: short stacking energy: -170.909 Base-Backbone interact. energy: -0.001 local terms energy: -151.142505 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -48.183 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: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -566.711719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.711719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.890128 (E_RNA) where: Base-Base interactions energy: -429.319 where: short stacking energy: -161.394 Base-Backbone interact. energy: -0.215 local terms energy: -137.356865 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -51.857 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: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -577.222480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.222480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.766119 (E_RNA) where: Base-Base interactions energy: -423.866 where: short stacking energy: -162.258 Base-Backbone interact. energy: -0.412 local terms energy: -153.487934 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -515.140762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.140762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.655015 (E_RNA) where: Base-Base interactions energy: -379.555 where: short stacking energy: -139.152 Base-Backbone interact. energy: -1.077 local terms energy: -136.022823 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 1.514 (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: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -493.486677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.486677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.007971 (E_RNA) where: Base-Base interactions energy: -361.021 where: short stacking energy: -135.479 Base-Backbone interact. energy: 1.296 local terms energy: -139.282638 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 5.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -484.777764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.777764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.222893 (E_RNA) where: Base-Base interactions energy: -363.871 where: short stacking energy: -136.366 Base-Backbone interact. energy: -1.188 local terms energy: -122.163685 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -38.665 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -604.470849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.470849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.921067 (E_RNA) where: Base-Base interactions energy: -438.371 where: short stacking energy: -169.440 Base-Backbone interact. energy: 0.060 local terms energy: -166.609787 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -601.987189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.987189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.063348 (E_RNA) where: Base-Base interactions energy: -440.611 where: short stacking energy: -170.462 Base-Backbone interact. energy: -0.242 local terms energy: -161.209456 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -49.858 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: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -589.928504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.928504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.113371 (E_RNA) where: Base-Base interactions energy: -432.302 where: short stacking energy: -166.392 Base-Backbone interact. energy: -0.001 local terms energy: -157.810537 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -577.409466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.409466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.163344 (E_RNA) where: Base-Base interactions energy: -423.363 where: short stacking energy: -162.114 Base-Backbone interact. energy: -0.000 local terms energy: -154.800182 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -49.044 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: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -582.006609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.006609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.286351 (E_RNA) where: Base-Base interactions energy: -424.370 where: short stacking energy: -165.729 Base-Backbone interact. energy: -0.456 local terms energy: -157.460940 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -575.210465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.210465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.917804 (E_RNA) where: Base-Base interactions energy: -425.672 where: short stacking energy: -164.702 Base-Backbone interact. energy: -0.002 local terms energy: -150.244547 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -558.869962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.869962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.175635 (E_RNA) where: Base-Base interactions energy: -419.861 where: short stacking energy: -157.205 Base-Backbone interact. energy: -0.016 local terms energy: -139.298745 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -481.120792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.120792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.383978 (E_RNA) where: Base-Base interactions energy: -364.951 where: short stacking energy: -134.733 Base-Backbone interact. energy: 1.686 local terms energy: -125.118673 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 7.263 (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: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -517.827237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.827237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.135101 (E_RNA) where: Base-Base interactions energy: -378.319 where: short stacking energy: -148.349 Base-Backbone interact. energy: -1.265 local terms energy: -139.551108 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -41.232 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -481.144366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.144366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.235225 (E_RNA) where: Base-Base interactions energy: -362.403 where: short stacking energy: -133.890 Base-Backbone interact. energy: -1.648 local terms energy: -121.183864 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -608.815924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.815924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.869799 (E_RNA) where: Base-Base interactions energy: -446.445 where: short stacking energy: -168.658 Base-Backbone interact. energy: -0.004 local terms energy: -162.421180 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -603.012120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.012120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.132220 (E_RNA) where: Base-Base interactions energy: -445.001 where: short stacking energy: -173.818 Base-Backbone interact. energy: -0.006 local terms energy: -158.993071 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -592.096215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.096215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.191234 (E_RNA) where: Base-Base interactions energy: -427.900 where: short stacking energy: -163.652 Base-Backbone interact. energy: -0.575 local terms energy: -163.716873 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -582.987449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.987449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.007474 (E_RNA) where: Base-Base interactions energy: -435.009 where: short stacking energy: -172.635 Base-Backbone interact. energy: -0.003 local terms energy: -147.995265 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -48.207 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: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -599.317741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.317741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.417895 (E_RNA) where: Base-Base interactions energy: -436.049 where: short stacking energy: -172.005 Base-Backbone interact. energy: -0.006 local terms energy: -163.363220 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -50.945 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: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -584.439520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.439520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.463462 (E_RNA) where: Base-Base interactions energy: -420.880 where: short stacking energy: -159.907 Base-Backbone interact. energy: -0.003 local terms energy: -163.580418 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -48.146 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: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -554.010782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.010782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.802280 (E_RNA) where: Base-Base interactions energy: -409.742 where: short stacking energy: -156.109 Base-Backbone interact. energy: -0.008 local terms energy: -145.052353 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -490.107846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.107846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.540372 (E_RNA) where: Base-Base interactions energy: -364.340 where: short stacking energy: -132.536 Base-Backbone interact. energy: 1.311 local terms energy: -134.511247 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 7.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -498.179362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.179362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.088848 (E_RNA) where: Base-Base interactions energy: -371.887 where: short stacking energy: -143.285 Base-Backbone interact. energy: 0.256 local terms energy: -129.457963 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -482.759277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.759277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.490884 (E_RNA) where: Base-Base interactions energy: -357.172 where: short stacking energy: -127.647 Base-Backbone interact. energy: -0.736 local terms energy: -125.583173 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -606.289982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.289982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.684282 (E_RNA) where: Base-Base interactions energy: -440.475 where: short stacking energy: -170.579 Base-Backbone interact. energy: -0.001 local terms energy: -166.208239 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -52.386 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: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -595.307312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.307312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.835335 (E_RNA) where: Base-Base interactions energy: -434.646 where: short stacking energy: -167.510 Base-Backbone interact. energy: -0.000 local terms energy: -161.188649 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -49.840 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: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -594.407071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.407071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.579457 (E_RNA) where: Base-Base interactions energy: -434.192 where: short stacking energy: -166.435 Base-Backbone interact. energy: -0.041 local terms energy: -160.346037 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -50.354 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: 207 Temperature: 1.050000 Total energy: -590.289308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.289308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.581069 (E_RNA) where: Base-Base interactions energy: -424.518 where: short stacking energy: -164.969 Base-Backbone interact. energy: -0.001 local terms energy: -166.062039 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -585.246785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.246785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.533969 (E_RNA) where: Base-Base interactions energy: -425.811 where: short stacking energy: -162.927 Base-Backbone interact. energy: -0.004 local terms energy: -159.718413 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -49.460 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: 207 Temperature: 1.150000 Total energy: -569.024156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.024156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.267655 (E_RNA) where: Base-Base interactions energy: -424.938 where: short stacking energy: -159.547 Base-Backbone interact. energy: -0.001 local terms energy: -144.327793 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -564.347897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.347897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.324949 (E_RNA) where: Base-Base interactions energy: -404.895 where: short stacking energy: -159.963 Base-Backbone interact. energy: -0.001 local terms energy: -160.428664 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -496.738775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.738775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.841125 (E_RNA) where: Base-Base interactions energy: -377.102 where: short stacking energy: -141.550 Base-Backbone interact. energy: 1.896 local terms energy: -122.634657 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -485.134224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.134224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.671047 (E_RNA) where: Base-Base interactions energy: -366.423 where: short stacking energy: -138.324 Base-Backbone interact. energy: -0.197 local terms energy: -124.050611 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 5.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -486.043356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.043356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.371766 (E_RNA) where: Base-Base interactions energy: -369.797 where: short stacking energy: -130.270 Base-Backbone interact. energy: 0.859 local terms energy: -118.433400 where: bonds (distance) C4'-P energy: -9.608 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -36.815 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -601.490071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.490071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.665412 (E_RNA) where: Base-Base interactions energy: -446.649 where: short stacking energy: -169.526 Base-Backbone interact. energy: -0.001 local terms energy: -155.016103 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -595.765284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.765284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.837122 (E_RNA) where: Base-Base interactions energy: -435.122 where: short stacking energy: -167.033 Base-Backbone interact. energy: -0.004 local terms energy: -160.711813 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -588.752807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.752807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.022630 (E_RNA) where: Base-Base interactions energy: -427.266 where: short stacking energy: -166.847 Base-Backbone interact. energy: -0.131 local terms energy: -161.625381 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -583.560611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.560611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.047870 (E_RNA) where: Base-Base interactions energy: -434.225 where: short stacking energy: -166.824 Base-Backbone interact. energy: -0.003 local terms energy: -149.819970 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -46.376 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: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -574.513136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.513136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.594953 (E_RNA) where: Base-Base interactions energy: -434.329 where: short stacking energy: -166.211 Base-Backbone interact. energy: -0.001 local terms energy: -140.264712 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -578.764700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.764700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.095953 (E_RNA) where: Base-Base interactions energy: -424.319 where: short stacking energy: -165.120 Base-Backbone interact. energy: -0.025 local terms energy: -154.751681 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -49.807 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: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -495.543022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.543022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.602242 (E_RNA) where: Base-Base interactions energy: -354.566 where: short stacking energy: -137.373 Base-Backbone interact. energy: -0.101 local terms energy: -141.935682 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -558.488078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.488078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.543091 (E_RNA) where: Base-Base interactions energy: -407.554 where: short stacking energy: -158.125 Base-Backbone interact. energy: -0.002 local terms energy: -151.987008 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -511.908056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.908056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.098093 (E_RNA) where: Base-Base interactions energy: -378.780 where: short stacking energy: -143.210 Base-Backbone interact. energy: 0.988 local terms energy: -135.306515 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -38.028 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: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -461.537672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.537672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.212096 (E_RNA) where: Base-Base interactions energy: -346.008 where: short stacking energy: -131.624 Base-Backbone interact. energy: 0.251 local terms energy: -120.454961 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -39.517 Dist. restrs. and SS energy: 4.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -611.628368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.628368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.697856 (E_RNA) where: Base-Base interactions energy: -447.068 where: short stacking energy: -172.890 Base-Backbone interact. energy: -0.001 local terms energy: -164.628522 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -594.522779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.522779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.741376 (E_RNA) where: Base-Base interactions energy: -442.105 where: short stacking energy: -172.525 Base-Backbone interact. energy: -0.008 local terms energy: -152.627944 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -594.395781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.395781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.846532 (E_RNA) where: Base-Base interactions energy: -433.096 where: short stacking energy: -169.188 Base-Backbone interact. energy: -0.005 local terms energy: -161.745694 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -48.926 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: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -588.249035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.249035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.252781 (E_RNA) where: Base-Base interactions energy: -424.116 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.000 local terms energy: -164.599432 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -587.060261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.060261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.294185 (E_RNA) where: Base-Base interactions energy: -431.902 where: short stacking energy: -170.112 Base-Backbone interact. energy: -0.041 local terms energy: -155.351127 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -581.470648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.470648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.891179 (E_RNA) where: Base-Base interactions energy: -430.996 where: short stacking energy: -169.359 Base-Backbone interact. energy: -0.050 local terms energy: -151.684119 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -507.122578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.122578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.500626 (E_RNA) where: Base-Base interactions energy: -366.318 where: short stacking energy: -130.322 Base-Backbone interact. energy: -0.338 local terms energy: -143.844655 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -576.429089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.429089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.903836 (E_RNA) where: Base-Base interactions energy: -419.245 where: short stacking energy: -160.641 Base-Backbone interact. energy: -0.000 local terms energy: -157.658141 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -489.712647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.712647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.137581 (E_RNA) where: Base-Base interactions energy: -368.031 where: short stacking energy: -139.396 Base-Backbone interact. energy: -0.803 local terms energy: -124.303398 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -498.947167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.947167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.830328 (E_RNA) where: Base-Base interactions energy: -370.014 where: short stacking energy: -139.146 Base-Backbone interact. energy: -0.057 local terms energy: -129.759827 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -39.202 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -603.426783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.426783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.523161 (E_RNA) where: Base-Base interactions energy: -440.804 where: short stacking energy: -173.391 Base-Backbone interact. energy: -0.001 local terms energy: -162.718417 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -51.140 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: 210 Temperature: 0.950000 Total energy: -609.720804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.720804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.173413 (E_RNA) where: Base-Base interactions energy: -439.647 where: short stacking energy: -170.792 Base-Backbone interact. energy: -0.025 local terms energy: -170.501370 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -600.019437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.019437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.194715 (E_RNA) where: Base-Base interactions energy: -436.333 where: short stacking energy: -167.715 Base-Backbone interact. energy: -0.001 local terms energy: -163.860011 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -582.432908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.432908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.752754 (E_RNA) where: Base-Base interactions energy: -429.482 where: short stacking energy: -169.574 Base-Backbone interact. energy: -0.022 local terms energy: -153.248134 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -48.163 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: 210 Temperature: 1.100000 Total energy: -585.044455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.044455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.184806 (E_RNA) where: Base-Base interactions energy: -435.547 where: short stacking energy: -166.124 Base-Backbone interact. energy: -0.001 local terms energy: -149.916890 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -582.236842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.236842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.660469 (E_RNA) where: Base-Base interactions energy: -432.453 where: short stacking energy: -164.092 Base-Backbone interact. energy: -0.001 local terms energy: -150.206523 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -579.159578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.159578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.348003 (E_RNA) where: Base-Base interactions energy: -427.744 where: short stacking energy: -166.565 Base-Backbone interact. energy: -0.001 local terms energy: -151.602247 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -51.316 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: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -502.351381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.351381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.378781 (E_RNA) where: Base-Base interactions energy: -365.625 where: short stacking energy: -138.320 Base-Backbone interact. energy: 0.301 local terms energy: -140.054769 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -38.768 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: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -498.824585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.824585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.619940 (E_RNA) where: Base-Base interactions energy: -367.833 where: short stacking energy: -138.276 Base-Backbone interact. energy: -0.045 local terms energy: -131.741685 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -40.330 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: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -486.187216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.187216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.587023 (E_RNA) where: Base-Base interactions energy: -349.211 where: short stacking energy: -134.388 Base-Backbone interact. energy: -0.283 local terms energy: -138.092821 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -617.549292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.549292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.737960 (E_RNA) where: Base-Base interactions energy: -441.902 where: short stacking energy: -173.669 Base-Backbone interact. energy: -0.212 local terms energy: -175.623113 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -601.846010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.846010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.207538 (E_RNA) where: Base-Base interactions energy: -446.750 where: short stacking energy: -169.663 Base-Backbone interact. energy: -0.001 local terms energy: -155.457008 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -51.038 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: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -597.775987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.775987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.860086 (E_RNA) where: Base-Base interactions energy: -428.779 where: short stacking energy: -166.246 Base-Backbone interact. energy: -0.006 local terms energy: -169.074689 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -51.146 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: 211 Temperature: 1.050000 Total energy: -588.534674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.534674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.915851 (E_RNA) where: Base-Base interactions energy: -434.366 where: short stacking energy: -167.840 Base-Backbone interact. energy: -0.002 local terms energy: -154.547565 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -50.417 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: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -586.622329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.622329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.944852 (E_RNA) where: Base-Base interactions energy: -431.538 where: short stacking energy: -171.170 Base-Backbone interact. energy: -0.000 local terms energy: -155.406053 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -51.290 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: 211 Temperature: 1.150000 Total energy: -588.034509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.034509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.242906 (E_RNA) where: Base-Base interactions energy: -436.518 where: short stacking energy: -166.740 Base-Backbone interact. energy: -0.335 local terms energy: -151.390632 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -572.245384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.245384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.616327 (E_RNA) where: Base-Base interactions energy: -416.687 where: short stacking energy: -160.272 Base-Backbone interact. energy: -0.041 local terms energy: -155.888552 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -48.468 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: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -508.778959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.778959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.781595 (E_RNA) where: Base-Base interactions energy: -380.992 where: short stacking energy: -144.761 Base-Backbone interact. energy: -0.125 local terms energy: -128.664719 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -40.067 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -476.113327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.113327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.034059 (E_RNA) where: Base-Base interactions energy: -358.955 where: short stacking energy: -134.895 Base-Backbone interact. energy: 0.724 local terms energy: -121.802824 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -39.418 Dist. restrs. and SS energy: 3.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -505.133805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.133805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.684956 (E_RNA) where: Base-Base interactions energy: -381.627 where: short stacking energy: -142.630 Base-Backbone interact. energy: 0.931 local terms energy: -124.988443 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -38.088 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -611.157513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.157513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.365067 (E_RNA) where: Base-Base interactions energy: -442.584 where: short stacking energy: -168.962 Base-Backbone interact. energy: -0.002 local terms energy: -168.780014 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -48.580 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: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -604.092530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.092530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.152785 (E_RNA) where: Base-Base interactions energy: -442.718 where: short stacking energy: -172.114 Base-Backbone interact. energy: -0.003 local terms energy: -161.432230 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -591.770587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.770587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.178902 (E_RNA) where: Base-Base interactions energy: -435.097 where: short stacking energy: -170.229 Base-Backbone interact. energy: -0.003 local terms energy: -157.079066 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -590.228733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.228733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.331799 (E_RNA) where: Base-Base interactions energy: -434.121 where: short stacking energy: -169.980 Base-Backbone interact. energy: -0.304 local terms energy: -155.907106 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -580.958820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.958820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.271489 (E_RNA) where: Base-Base interactions energy: -433.608 where: short stacking energy: -167.416 Base-Backbone interact. energy: -0.042 local terms energy: -147.621533 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -583.620465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.620465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.305134 (E_RNA) where: Base-Base interactions energy: -435.076 where: short stacking energy: -168.063 Base-Backbone interact. energy: -0.001 local terms energy: -149.227582 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -49.083 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: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -570.008788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.008788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.196934 (E_RNA) where: Base-Base interactions energy: -416.979 where: short stacking energy: -168.057 Base-Backbone interact. energy: -0.046 local terms energy: -153.172611 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -51.247 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: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -516.988114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.988114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.754929 (E_RNA) where: Base-Base interactions energy: -379.339 where: short stacking energy: -140.244 Base-Backbone interact. energy: -0.452 local terms energy: -137.963950 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -506.176375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.176375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.890162 (E_RNA) where: Base-Base interactions energy: -379.860 where: short stacking energy: -141.984 Base-Backbone interact. energy: 0.770 local terms energy: -127.799635 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -480.080958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.080958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.892215 (E_RNA) where: Base-Base interactions energy: -364.039 where: short stacking energy: -145.739 Base-Backbone interact. energy: 0.741 local terms energy: -124.890947 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 4.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.297 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -609.584344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.584344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.973710 (E_RNA) where: Base-Base interactions energy: -435.471 where: short stacking energy: -166.315 Base-Backbone interact. energy: -0.001 local terms energy: -174.502018 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -598.295053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.295053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.353791 (E_RNA) where: Base-Base interactions energy: -444.644 where: short stacking energy: -171.049 Base-Backbone interact. energy: -0.001 local terms energy: -153.708600 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -50.415 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: 213 Temperature: 1.000000 Total energy: -595.049047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.049047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.368401 (E_RNA) where: Base-Base interactions energy: -437.061 where: short stacking energy: -170.406 Base-Backbone interact. energy: -0.001 local terms energy: -158.306497 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -50.610 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: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -583.798352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.798352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.971726 (E_RNA) where: Base-Base interactions energy: -432.493 where: short stacking energy: -170.369 Base-Backbone interact. energy: -0.000 local terms energy: -151.477825 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -579.871515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.871515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.267077 (E_RNA) where: Base-Base interactions energy: -423.489 where: short stacking energy: -159.095 Base-Backbone interact. energy: -0.005 local terms energy: -156.773874 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -586.631501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.631501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.728782 (E_RNA) where: Base-Base interactions energy: -420.907 where: short stacking energy: -165.206 Base-Backbone interact. energy: -0.000 local terms energy: -165.821317 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -566.903836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.903836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.641489 (E_RNA) where: Base-Base interactions energy: -429.094 where: short stacking energy: -165.035 Base-Backbone interact. energy: -0.001 local terms energy: -138.547289 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -13.028 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -504.622523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.622523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.739721 (E_RNA) where: Base-Base interactions energy: -380.637 where: short stacking energy: -140.270 Base-Backbone interact. energy: 0.533 local terms energy: -125.635902 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -495.662638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.662638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.245201 (E_RNA) where: Base-Base interactions energy: -360.253 where: short stacking energy: -128.753 Base-Backbone interact. energy: -0.523 local terms energy: -139.470062 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -543.117075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.117075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.592549 (E_RNA) where: Base-Base interactions energy: -408.284 where: short stacking energy: -159.404 Base-Backbone interact. energy: -0.282 local terms energy: -135.026405 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -44.937 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: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -609.809201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.809201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.951665 (E_RNA) where: Base-Base interactions energy: -444.013 where: short stacking energy: -169.887 Base-Backbone interact. energy: -0.001 local terms energy: -165.938007 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -50.303 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: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -594.460133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.460133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.805473 (E_RNA) where: Base-Base interactions energy: -435.508 where: short stacking energy: -169.327 Base-Backbone interact. energy: -0.261 local terms energy: -159.036711 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -47.868 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: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -590.040655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.040655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.483396 (E_RNA) where: Base-Base interactions energy: -436.173 where: short stacking energy: -165.307 Base-Backbone interact. energy: -0.002 local terms energy: -154.308586 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -592.659496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.659496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.825379 (E_RNA) where: Base-Base interactions energy: -442.642 where: short stacking energy: -171.191 Base-Backbone interact. energy: -0.042 local terms energy: -150.141225 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -49.664 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: 214 Temperature: 1.100000 Total energy: -585.597681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.597681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.021035 (E_RNA) where: Base-Base interactions energy: -429.796 where: short stacking energy: -162.800 Base-Backbone interact. energy: -0.000 local terms energy: -156.224442 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -47.674 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: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -585.800445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.800445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.967570 (E_RNA) where: Base-Base interactions energy: -425.863 where: short stacking energy: -167.189 Base-Backbone interact. energy: -0.004 local terms energy: -160.100172 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -577.625113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.625113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.995798 (E_RNA) where: Base-Base interactions energy: -416.160 where: short stacking energy: -164.797 Base-Backbone interact. energy: -0.001 local terms energy: -161.835020 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -50.161 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: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -512.087556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.087556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.096066 (E_RNA) where: Base-Base interactions energy: -382.804 where: short stacking energy: -148.634 Base-Backbone interact. energy: 1.425 local terms energy: -131.717335 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -35.997 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: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -560.489954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.489954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.671390 (E_RNA) where: Base-Base interactions energy: -421.835 where: short stacking energy: -157.583 Base-Backbone interact. energy: -0.001 local terms energy: -138.836097 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -501.760128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.760128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.812537 (E_RNA) where: Base-Base interactions energy: -373.596 where: short stacking energy: -144.723 Base-Backbone interact. energy: -1.313 local terms energy: -127.903749 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -603.645507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.645507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.758824 (E_RNA) where: Base-Base interactions energy: -445.693 where: short stacking energy: -172.813 Base-Backbone interact. energy: -0.004 local terms energy: -158.061940 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -49.442 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: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -598.060745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.060745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.376429 (E_RNA) where: Base-Base interactions energy: -435.895 where: short stacking energy: -169.906 Base-Backbone interact. energy: -0.046 local terms energy: -162.435437 where: bonds (distance) C4'-P energy: -34.328 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -600.928857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.928857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.006143 (E_RNA) where: Base-Base interactions energy: -440.013 where: short stacking energy: -172.163 Base-Backbone interact. energy: -0.003 local terms energy: -160.989974 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -48.414 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: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -585.188513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.188513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.356446 (E_RNA) where: Base-Base interactions energy: -426.821 where: short stacking energy: -161.277 Base-Backbone interact. energy: -0.002 local terms energy: -158.533582 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -49.658 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: 215 Temperature: 1.100000 Total energy: -583.568371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.568371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.747474 (E_RNA) where: Base-Base interactions energy: -426.239 where: short stacking energy: -166.465 Base-Backbone interact. energy: -0.041 local terms energy: -157.467953 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -48.080 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: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -588.854124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.854124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.910471 (E_RNA) where: Base-Base interactions energy: -438.111 where: short stacking energy: -172.377 Base-Backbone interact. energy: -0.004 local terms energy: -150.795704 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -574.244816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.244816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.925610 (E_RNA) where: Base-Base interactions energy: -417.014 where: short stacking energy: -161.200 Base-Backbone interact. energy: -0.197 local terms energy: -157.714701 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -48.860 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: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -570.629322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.629322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.907035 (E_RNA) where: Base-Base interactions energy: -427.196 where: short stacking energy: -166.018 Base-Backbone interact. energy: -0.002 local terms energy: -143.709105 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -49.230 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: 215 Temperature: 1.300000 Total energy: -484.418405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.418405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.076486 (E_RNA) where: Base-Base interactions energy: -357.931 where: short stacking energy: -135.497 Base-Backbone interact. energy: 3.641 local terms energy: -133.786941 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -478.462799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.462799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.171647 (E_RNA) where: Base-Base interactions energy: -344.026 where: short stacking energy: -126.219 Base-Backbone interact. energy: -0.132 local terms energy: -135.014489 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -34.805 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -604.275924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.275924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.385090 (E_RNA) where: Base-Base interactions energy: -441.468 where: short stacking energy: -168.637 Base-Backbone interact. energy: -0.165 local terms energy: -162.751552 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -52.035 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: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -608.161316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.161316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.262573 (E_RNA) where: Base-Base interactions energy: -438.795 where: short stacking energy: -164.271 Base-Backbone interact. energy: -0.012 local terms energy: -169.455088 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -51.735 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: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -592.283340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.283340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.401633 (E_RNA) where: Base-Base interactions energy: -438.020 where: short stacking energy: -171.940 Base-Backbone interact. energy: -0.000 local terms energy: -154.381314 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -585.581394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.581394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.922235 (E_RNA) where: Base-Base interactions energy: -422.961 where: short stacking energy: -163.481 Base-Backbone interact. energy: -0.072 local terms energy: -162.888823 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -49.895 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: 216 Temperature: 1.100000 Total energy: -591.367661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.367661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.610090 (E_RNA) where: Base-Base interactions energy: -435.461 where: short stacking energy: -169.558 Base-Backbone interact. energy: -0.001 local terms energy: -156.949818 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -575.361292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.361292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.692486 (E_RNA) where: Base-Base interactions energy: -413.439 where: short stacking energy: -162.136 Base-Backbone interact. energy: -0.631 local terms energy: -161.622545 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -556.913161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.913161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.809930 (E_RNA) where: Base-Base interactions energy: -410.001 where: short stacking energy: -155.284 Base-Backbone interact. energy: -0.001 local terms energy: -147.807956 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -575.479912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.479912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.706218 (E_RNA) where: Base-Base interactions energy: -419.801 where: short stacking energy: -159.796 Base-Backbone interact. energy: -0.528 local terms energy: -155.377014 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -486.149062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.149062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.676594 (E_RNA) where: Base-Base interactions energy: -369.346 where: short stacking energy: -135.219 Base-Backbone interact. energy: -0.764 local terms energy: -116.566655 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -39.395 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -466.554906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.554906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.300369 (E_RNA) where: Base-Base interactions energy: -353.120 where: short stacking energy: -129.641 Base-Backbone interact. energy: -0.838 local terms energy: -113.350470 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -604.680651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.680651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.706213 (E_RNA) where: Base-Base interactions energy: -443.639 where: short stacking energy: -172.247 Base-Backbone interact. energy: -0.001 local terms energy: -161.065530 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -48.805 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: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -603.554365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.554365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.083028 (E_RNA) where: Base-Base interactions energy: -449.193 where: short stacking energy: -180.189 Base-Backbone interact. energy: -0.001 local terms energy: -154.888347 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -48.321 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: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -594.393718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.393718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.937017 (E_RNA) where: Base-Base interactions energy: -436.344 where: short stacking energy: -168.083 Base-Backbone interact. energy: -0.003 local terms energy: -158.589667 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -600.638751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.638751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.033389 (E_RNA) where: Base-Base interactions energy: -437.737 where: short stacking energy: -168.043 Base-Backbone interact. energy: -0.001 local terms energy: -163.479245 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -584.887319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.887319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.131126 (E_RNA) where: Base-Base interactions energy: -428.930 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.003 local terms energy: -156.198292 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -577.379881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.379881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.731002 (E_RNA) where: Base-Base interactions energy: -414.589 where: short stacking energy: -159.431 Base-Backbone interact. energy: -0.015 local terms energy: -163.565201 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -559.065765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.065765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.432665 (E_RNA) where: Base-Base interactions energy: -406.822 where: short stacking energy: -155.459 Base-Backbone interact. energy: -0.001 local terms energy: -152.989895 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -568.571946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.571946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.209342 (E_RNA) where: Base-Base interactions energy: -421.891 where: short stacking energy: -162.472 Base-Backbone interact. energy: -0.001 local terms energy: -147.317881 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -488.999309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.999309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.166393 (E_RNA) where: Base-Base interactions energy: -360.896 where: short stacking energy: -137.629 Base-Backbone interact. energy: -0.765 local terms energy: -128.505797 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -37.678 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: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -480.314441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.314441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.109267 (E_RNA) where: Base-Base interactions energy: -366.878 where: short stacking energy: -129.920 Base-Backbone interact. energy: -0.138 local terms energy: -114.093100 where: bonds (distance) C4'-P energy: -12.623 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -35.964 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: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -602.344164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.344164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.738380 (E_RNA) where: Base-Base interactions energy: -443.293 where: short stacking energy: -171.228 Base-Backbone interact. energy: -0.007 local terms energy: -159.438782 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -50.763 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: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -603.103449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.103449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.342356 (E_RNA) where: Base-Base interactions energy: -439.041 where: short stacking energy: -168.345 Base-Backbone interact. energy: -0.003 local terms energy: -164.298809 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -592.152806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.152806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.243518 (E_RNA) where: Base-Base interactions energy: -431.743 where: short stacking energy: -166.501 Base-Backbone interact. energy: -0.001 local terms energy: -160.499451 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -49.542 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: 218 Temperature: 1.050000 Total energy: -582.218083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.218083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.763762 (E_RNA) where: Base-Base interactions energy: -428.135 where: short stacking energy: -166.891 Base-Backbone interact. energy: -0.015 local terms energy: -154.613957 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -50.640 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: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -581.105238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.105238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.705431 (E_RNA) where: Base-Base interactions energy: -432.413 where: short stacking energy: -166.918 Base-Backbone interact. energy: -0.042 local terms energy: -151.102324 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.852 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -574.867152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.867152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.439959 (E_RNA) where: Base-Base interactions energy: -427.706 where: short stacking energy: -164.951 Base-Backbone interact. energy: -0.002 local terms energy: -147.731415 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -576.277975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.277975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.559050 (E_RNA) where: Base-Base interactions energy: -429.048 where: short stacking energy: -170.253 Base-Backbone interact. energy: -0.001 local terms energy: -147.605186 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -565.273089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.273089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.057260 (E_RNA) where: Base-Base interactions energy: -420.782 where: short stacking energy: -161.483 Base-Backbone interact. energy: -0.007 local terms energy: -145.268007 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -482.043731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.043731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.949083 (E_RNA) where: Base-Base interactions energy: -357.231 where: short stacking energy: -135.276 Base-Backbone interact. energy: -1.542 local terms energy: -125.176687 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -484.778852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.778852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.639972 (E_RNA) where: Base-Base interactions energy: -354.742 where: short stacking energy: -126.631 Base-Backbone interact. energy: 1.520 local terms energy: -133.417949 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -601.329803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.329803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.422080 (E_RNA) where: Base-Base interactions energy: -443.438 where: short stacking energy: -169.369 Base-Backbone interact. energy: -0.008 local terms energy: -157.976378 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -49.372 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: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -601.302637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.302637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.899874 (E_RNA) where: Base-Base interactions energy: -437.371 where: short stacking energy: -169.050 Base-Backbone interact. energy: -0.001 local terms energy: -164.528040 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -49.376 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: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -595.172131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.172131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.474410 (E_RNA) where: Base-Base interactions energy: -433.738 where: short stacking energy: -168.719 Base-Backbone interact. energy: -0.001 local terms energy: -161.735815 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -48.791 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: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -586.180642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.180642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.609232 (E_RNA) where: Base-Base interactions energy: -421.721 where: short stacking energy: -162.653 Base-Backbone interact. energy: -0.004 local terms energy: -164.884565 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -582.943962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.943962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.525882 (E_RNA) where: Base-Base interactions energy: -425.365 where: short stacking energy: -165.011 Base-Backbone interact. energy: -0.005 local terms energy: -158.155837 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -48.671 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: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -569.660894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.660894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.075820 (E_RNA) where: Base-Base interactions energy: -416.640 where: short stacking energy: -158.909 Base-Backbone interact. energy: -0.166 local terms energy: -153.269612 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -571.562021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.562021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.920879 (E_RNA) where: Base-Base interactions energy: -432.888 where: short stacking energy: -166.990 Base-Backbone interact. energy: -0.579 local terms energy: -138.453910 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -568.052780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.052780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.695876 (E_RNA) where: Base-Base interactions energy: -413.641 where: short stacking energy: -159.679 Base-Backbone interact. energy: -0.000 local terms energy: -155.054829 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -50.030 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: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -481.694828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.694828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.332044 (E_RNA) where: Base-Base interactions energy: -361.321 where: short stacking energy: -131.260 Base-Backbone interact. energy: 3.325 local terms energy: -125.335899 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -489.882706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.882706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.484968 (E_RNA) where: Base-Base interactions energy: -370.937 where: short stacking energy: -128.049 Base-Backbone interact. energy: 0.289 local terms energy: -120.836484 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -35.072 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: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -605.798810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.798810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.929675 (E_RNA) where: Base-Base interactions energy: -437.077 where: short stacking energy: -169.640 Base-Backbone interact. energy: -0.002 local terms energy: -169.137386 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -52.591 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -597.527487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.527487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.782388 (E_RNA) where: Base-Base interactions energy: -436.738 where: short stacking energy: -166.943 Base-Backbone interact. energy: -0.001 local terms energy: -161.043934 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -49.750 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: 220 Temperature: 1.000000 Total energy: -600.091117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.091117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.292905 (E_RNA) where: Base-Base interactions energy: -446.037 where: short stacking energy: -176.761 Base-Backbone interact. energy: -0.004 local terms energy: -154.251976 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -50.159 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: 220 Temperature: 1.050000 Total energy: -589.843579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.843579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.955248 (E_RNA) where: Base-Base interactions energy: -432.503 where: short stacking energy: -168.011 Base-Backbone interact. energy: -0.004 local terms energy: -157.447869 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -49.611 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: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -587.234701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.234701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.423040 (E_RNA) where: Base-Base interactions energy: -435.569 where: short stacking energy: -169.724 Base-Backbone interact. energy: -0.003 local terms energy: -151.851645 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -48.821 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: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -577.711219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.711219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.976989 (E_RNA) where: Base-Base interactions energy: -432.065 where: short stacking energy: -166.579 Base-Backbone interact. energy: -0.001 local terms energy: -145.911109 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -573.023168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.023168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.665980 (E_RNA) where: Base-Base interactions energy: -424.217 where: short stacking energy: -166.281 Base-Backbone interact. energy: -0.587 local terms energy: -148.861210 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -47.705 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: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -572.253542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.253542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.484785 (E_RNA) where: Base-Base interactions energy: -424.185 where: short stacking energy: -163.354 Base-Backbone interact. energy: -0.004 local terms energy: -148.295830 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -505.040795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.040795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.384340 (E_RNA) where: Base-Base interactions energy: -380.774 where: short stacking energy: -141.588 Base-Backbone interact. energy: 1.573 local terms energy: -127.242563 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 1.344 (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: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -502.067028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.067028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.357855 (E_RNA) where: Base-Base interactions energy: -382.219 where: short stacking energy: -142.791 Base-Backbone interact. energy: -0.270 local terms energy: -122.869287 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -36.504 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -609.105496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.105496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.333969 (E_RNA) where: Base-Base interactions energy: -440.743 where: short stacking energy: -169.124 Base-Backbone interact. energy: -0.000 local terms energy: -169.201989 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -606.605873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.605873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.778905 (E_RNA) where: Base-Base interactions energy: -444.767 where: short stacking energy: -172.686 Base-Backbone interact. energy: -0.001 local terms energy: -164.976353 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.966 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -592.766650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.766650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.170119 (E_RNA) where: Base-Base interactions energy: -432.173 where: short stacking energy: -165.041 Base-Backbone interact. energy: -0.009 local terms energy: -160.987868 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -50.292 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: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -589.364736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.364736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.720888 (E_RNA) where: Base-Base interactions energy: -429.978 where: short stacking energy: -167.710 Base-Backbone interact. energy: -0.003 local terms energy: -159.739485 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -50.542 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: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -579.822557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.822557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.082462 (E_RNA) where: Base-Base interactions energy: -425.759 where: short stacking energy: -165.088 Base-Backbone interact. energy: -0.000 local terms energy: -154.323322 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -567.460025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.460025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.571939 (E_RNA) where: Base-Base interactions energy: -428.691 where: short stacking energy: -161.973 Base-Backbone interact. energy: -0.003 local terms energy: -138.878626 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -573.398256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.398256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.613790 (E_RNA) where: Base-Base interactions energy: -428.090 where: short stacking energy: -166.187 Base-Backbone interact. energy: -0.124 local terms energy: -145.400208 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -50.279 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: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -561.705478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.705478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.926212 (E_RNA) where: Base-Base interactions energy: -412.665 where: short stacking energy: -159.952 Base-Backbone interact. energy: -0.007 local terms energy: -149.254631 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -50.019 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: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -499.441645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.441645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.636496 (E_RNA) where: Base-Base interactions energy: -384.001 where: short stacking energy: -146.422 Base-Backbone interact. energy: 5.242 local terms energy: -121.877864 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -480.897371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.897371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.739372 (E_RNA) where: Base-Base interactions energy: -357.301 where: short stacking energy: -130.585 Base-Backbone interact. energy: -0.323 local terms energy: -125.115486 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -32.913 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -610.249943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.249943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.591549 (E_RNA) where: Base-Base interactions energy: -440.213 where: short stacking energy: -170.565 Base-Backbone interact. energy: -0.001 local terms energy: -170.377463 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -52.305 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -595.406189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.406189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.454237 (E_RNA) where: Base-Base interactions energy: -431.403 where: short stacking energy: -166.855 Base-Backbone interact. energy: -0.010 local terms energy: -164.130085 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -597.938763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.938763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.108222 (E_RNA) where: Base-Base interactions energy: -436.871 where: short stacking energy: -168.091 Base-Backbone interact. energy: -0.005 local terms energy: -161.232159 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -593.643511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.643511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.890251 (E_RNA) where: Base-Base interactions energy: -438.441 where: short stacking energy: -172.652 Base-Backbone interact. energy: -0.000 local terms energy: -155.448555 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -49.734 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: 222 Temperature: 1.100000 Total energy: -576.875170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.875170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.063312 (E_RNA) where: Base-Base interactions energy: -417.221 where: short stacking energy: -161.289 Base-Backbone interact. energy: -0.007 local terms energy: -159.835574 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -49.772 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: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -569.195430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.195430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.642125 (E_RNA) where: Base-Base interactions energy: -415.294 where: short stacking energy: -156.383 Base-Backbone interact. energy: -0.171 local terms energy: -154.176267 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -565.173137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.173137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.850381 (E_RNA) where: Base-Base interactions energy: -416.251 where: short stacking energy: -162.235 Base-Backbone interact. energy: -0.126 local terms energy: -149.473294 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -569.303010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.303010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.216308 (E_RNA) where: Base-Base interactions energy: -422.261 where: short stacking energy: -162.697 Base-Backbone interact. energy: -0.122 local terms energy: -147.832624 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -485.625764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.625764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.599096 (E_RNA) where: Base-Base interactions energy: -362.334 where: short stacking energy: -136.775 Base-Backbone interact. energy: 0.927 local terms energy: -130.329342 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 5.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -471.560410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.560410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.875151 (E_RNA) where: Base-Base interactions energy: -351.123 where: short stacking energy: -126.930 Base-Backbone interact. energy: -0.668 local terms energy: -122.084113 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -608.134188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.134188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.314036 (E_RNA) where: Base-Base interactions energy: -441.911 where: short stacking energy: -169.946 Base-Backbone interact. energy: -0.163 local terms energy: -166.239975 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -48.204 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: 223 Temperature: 0.950000 Total energy: -596.106145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.106145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.481636 (E_RNA) where: Base-Base interactions energy: -432.909 where: short stacking energy: -168.623 Base-Backbone interact. energy: -0.043 local terms energy: -163.529645 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -593.233209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.233209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.346545 (E_RNA) where: Base-Base interactions energy: -442.493 where: short stacking energy: -168.951 Base-Backbone interact. energy: -0.002 local terms energy: -150.851508 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -586.158030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.158030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.562417 (E_RNA) where: Base-Base interactions energy: -426.036 where: short stacking energy: -163.567 Base-Backbone interact. energy: -0.001 local terms energy: -160.524908 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -49.223 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: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -589.271598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.271598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.345276 (E_RNA) where: Base-Base interactions energy: -435.810 where: short stacking energy: -169.851 Base-Backbone interact. energy: -0.006 local terms energy: -153.528991 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -51.332 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: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -586.373665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.373665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.506882 (E_RNA) where: Base-Base interactions energy: -429.463 where: short stacking energy: -164.810 Base-Backbone interact. energy: -0.001 local terms energy: -157.042186 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -50.361 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: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -573.513944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.513944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.615222 (E_RNA) where: Base-Base interactions energy: -420.704 where: short stacking energy: -162.689 Base-Backbone interact. energy: -0.010 local terms energy: -152.901307 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -551.837916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.837916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.186845 (E_RNA) where: Base-Base interactions energy: -405.851 where: short stacking energy: -152.581 Base-Backbone interact. energy: -0.287 local terms energy: -146.048786 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -44.217 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -509.404014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.404014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.462947 (E_RNA) where: Base-Base interactions energy: -386.586 where: short stacking energy: -141.952 Base-Backbone interact. energy: 2.825 local terms energy: -131.230708 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 5.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -488.509163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.509163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.866042 (E_RNA) where: Base-Base interactions energy: -356.504 where: short stacking energy: -129.137 Base-Backbone interact. energy: -0.771 local terms energy: -133.590701 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -40.115 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: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -609.156132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.156132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.331545 (E_RNA) where: Base-Base interactions energy: -440.663 where: short stacking energy: -168.579 Base-Backbone interact. energy: -0.123 local terms energy: -168.546362 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -48.659 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: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -603.218177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.218177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.435405 (E_RNA) where: Base-Base interactions energy: -441.770 where: short stacking energy: -167.627 Base-Backbone interact. energy: -0.001 local terms energy: -161.664504 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -598.381371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.381371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.488257 (E_RNA) where: Base-Base interactions energy: -432.343 where: short stacking energy: -166.350 Base-Backbone interact. energy: -0.002 local terms energy: -166.143505 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -583.094467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.094467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.434546 (E_RNA) where: Base-Base interactions energy: -434.647 where: short stacking energy: -171.946 Base-Backbone interact. energy: 0.210 local terms energy: -148.997539 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -50.072 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: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -589.734379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.734379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.881236 (E_RNA) where: Base-Base interactions energy: -438.328 where: short stacking energy: -173.587 Base-Backbone interact. energy: -0.003 local terms energy: -151.550263 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -572.405789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.405789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.899303 (E_RNA) where: Base-Base interactions energy: -425.535 where: short stacking energy: -168.752 Base-Backbone interact. energy: -0.005 local terms energy: -147.359460 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -50.902 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: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -569.388594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.388594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.837408 (E_RNA) where: Base-Base interactions energy: -416.342 where: short stacking energy: -159.106 Base-Backbone interact. energy: 1.235 local terms energy: -154.730551 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -48.648 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: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -554.605578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.605578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.918575 (E_RNA) where: Base-Base interactions energy: -409.918 where: short stacking energy: -155.700 Base-Backbone interact. energy: -0.043 local terms energy: -144.957723 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -50.217 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: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -497.312810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.312810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.649836 (E_RNA) where: Base-Base interactions energy: -369.834 where: short stacking energy: -141.764 Base-Backbone interact. energy: -0.659 local terms energy: -129.157420 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -472.462721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.462721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.242545 (E_RNA) where: Base-Base interactions energy: -359.596 where: short stacking energy: -132.974 Base-Backbone interact. energy: 0.139 local terms energy: -114.785940 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -606.649287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.649287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.820512 (E_RNA) where: Base-Base interactions energy: -438.604 where: short stacking energy: -167.838 Base-Backbone interact. energy: -0.001 local terms energy: -168.215391 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -609.488936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.488936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.620434 (E_RNA) where: Base-Base interactions energy: -436.719 where: short stacking energy: -168.909 Base-Backbone interact. energy: -0.009 local terms energy: -172.891875 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -595.445357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.445357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.623648 (E_RNA) where: Base-Base interactions energy: -429.493 where: short stacking energy: -168.178 Base-Backbone interact. energy: -0.004 local terms energy: -166.126384 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -595.929665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.929665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.194065 (E_RNA) where: Base-Base interactions energy: -444.452 where: short stacking energy: -170.266 Base-Backbone interact. energy: -0.042 local terms energy: -152.123092 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.264 (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: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -580.787309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.787309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.967278 (E_RNA) where: Base-Base interactions energy: -433.038 where: short stacking energy: -168.456 Base-Backbone interact. energy: -0.575 local terms energy: -147.353830 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -48.635 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: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -579.618697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.618697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.702854 (E_RNA) where: Base-Base interactions energy: -436.558 where: short stacking energy: -168.165 Base-Backbone interact. energy: -0.013 local terms energy: -143.132512 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -566.873403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.873403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.874001 (E_RNA) where: Base-Base interactions energy: -415.544 where: short stacking energy: -158.249 Base-Backbone interact. energy: -0.373 local terms energy: -151.957152 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 1.001 (S_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: 225 Temperature: 1.250000 Total energy: -556.983789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.983789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.304485 (E_RNA) where: Base-Base interactions energy: -407.432 where: short stacking energy: -158.335 Base-Backbone interact. energy: -0.005 local terms energy: -149.867460 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -48.417 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: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -502.509306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.509306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.654466 (E_RNA) where: Base-Base interactions energy: -370.460 where: short stacking energy: -134.140 Base-Backbone interact. energy: 0.835 local terms energy: -137.029314 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -40.704 Dist. restrs. and SS energy: 4.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -488.820291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.820291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.925174 (E_RNA) where: Base-Base interactions energy: -353.291 where: short stacking energy: -124.418 Base-Backbone interact. energy: -1.445 local terms energy: -138.189354 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 4.105 (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: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -610.701854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.701854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.756251 (E_RNA) where: Base-Base interactions energy: -449.817 where: short stacking energy: -177.800 Base-Backbone interact. energy: -0.049 local terms energy: -161.063724 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -608.285513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.285513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.839824 (E_RNA) where: Base-Base interactions energy: -436.823 where: short stacking energy: -171.701 Base-Backbone interact. energy: -0.086 local terms energy: -171.930639 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -51.963 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -591.986660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.986660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.226409 (E_RNA) where: Base-Base interactions energy: -434.249 where: short stacking energy: -165.939 Base-Backbone interact. energy: -0.001 local terms energy: -157.975717 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -48.861 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: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -595.721573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.721573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.107541 (E_RNA) where: Base-Base interactions energy: -435.934 where: short stacking energy: -168.631 Base-Backbone interact. energy: -0.004 local terms energy: -160.168872 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -574.035058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.035058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.502171 (E_RNA) where: Base-Base interactions energy: -417.637 where: short stacking energy: -157.718 Base-Backbone interact. energy: -0.003 local terms energy: -156.862778 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -48.633 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: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -563.678288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.678288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.018236 (E_RNA) where: Base-Base interactions energy: -422.833 where: short stacking energy: -165.826 Base-Backbone interact. energy: -0.004 local terms energy: -141.180820 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -555.685816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.685816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.975274 (E_RNA) where: Base-Base interactions energy: -413.911 where: short stacking energy: -157.017 Base-Backbone interact. energy: -0.001 local terms energy: -142.062542 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -572.146151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.146151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.354570 (E_RNA) where: Base-Base interactions energy: -422.944 where: short stacking energy: -163.061 Base-Backbone interact. energy: -0.001 local terms energy: -149.410188 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -493.406961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.406961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.492752 (E_RNA) where: Base-Base interactions energy: -365.655 where: short stacking energy: -138.615 Base-Backbone interact. energy: 1.176 local terms energy: -131.013762 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -492.362358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.362358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.453363 (E_RNA) where: Base-Base interactions energy: -376.728 where: short stacking energy: -141.213 Base-Backbone interact. energy: 1.286 local terms energy: -118.776730 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -38.439 Dist. restrs. and SS energy: 1.091 (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: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -611.798064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.798064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.490600 (E_RNA) where: Base-Base interactions energy: -446.448 where: short stacking energy: -172.502 Base-Backbone interact. energy: -0.000 local terms energy: -166.522661 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -597.836558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.836558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.143797 (E_RNA) where: Base-Base interactions energy: -436.628 where: short stacking energy: -165.718 Base-Backbone interact. energy: -0.005 local terms energy: -162.256323 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -597.083703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.083703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.176925 (E_RNA) where: Base-Base interactions energy: -436.101 where: short stacking energy: -170.242 Base-Backbone interact. energy: -0.005 local terms energy: -161.071013 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -581.758673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.758673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.961172 (E_RNA) where: Base-Base interactions energy: -424.843 where: short stacking energy: -165.984 Base-Backbone interact. energy: -0.002 local terms energy: -157.116498 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -49.642 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: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -578.928948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.928948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.213315 (E_RNA) where: Base-Base interactions energy: -419.406 where: short stacking energy: -165.304 Base-Backbone interact. energy: -0.012 local terms energy: -159.795264 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -48.815 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: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -573.973713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.973713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.379555 (E_RNA) where: Base-Base interactions energy: -423.359 where: short stacking energy: -166.193 Base-Backbone interact. energy: -0.167 local terms energy: -150.853696 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -47.544 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: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -561.159995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.159995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.653628 (E_RNA) where: Base-Base interactions energy: -418.298 where: short stacking energy: -164.205 Base-Backbone interact. energy: -0.002 local terms energy: -143.353863 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -49.248 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: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -569.686540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.686540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.978930 (E_RNA) where: Base-Base interactions energy: -422.380 where: short stacking energy: -166.306 Base-Backbone interact. energy: -0.054 local terms energy: -147.545068 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -489.780269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.780269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.820144 (E_RNA) where: Base-Base interactions energy: -370.218 where: short stacking energy: -136.603 Base-Backbone interact. energy: 1.368 local terms energy: -121.969694 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -496.143702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.143702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.649944 (E_RNA) where: Base-Base interactions energy: -376.545 where: short stacking energy: -137.795 Base-Backbone interact. energy: -0.985 local terms energy: -123.627277 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -42.101 Dist. restrs. and SS energy: 4.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -610.726144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.726144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.962253 (E_RNA) where: Base-Base interactions energy: -438.481 where: short stacking energy: -172.716 Base-Backbone interact. energy: -0.001 local terms energy: -172.479529 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -51.678 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: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -610.770893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.770893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.802595 (E_RNA) where: Base-Base interactions energy: -444.045 where: short stacking energy: -171.858 Base-Backbone interact. energy: -0.001 local terms energy: -166.756526 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -48.665 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: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -591.511414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.511414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.910937 (E_RNA) where: Base-Base interactions energy: -435.309 where: short stacking energy: -172.788 Base-Backbone interact. energy: -0.001 local terms energy: -156.601223 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -581.717916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.717916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.918449 (E_RNA) where: Base-Base interactions energy: -423.823 where: short stacking energy: -161.464 Base-Backbone interact. energy: -0.010 local terms energy: -158.084866 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -582.438220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.438220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.625235 (E_RNA) where: Base-Base interactions energy: -429.509 where: short stacking energy: -167.596 Base-Backbone interact. energy: -0.006 local terms energy: -153.110547 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -49.554 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: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -574.123596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.123596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.625281 (E_RNA) where: Base-Base interactions energy: -417.123 where: short stacking energy: -160.933 Base-Backbone interact. energy: -0.027 local terms energy: -157.474548 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -567.696179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.696179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.147827 (E_RNA) where: Base-Base interactions energy: -419.784 where: short stacking energy: -162.227 Base-Backbone interact. energy: -0.002 local terms energy: -148.361836 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -557.372916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.372916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.174704 (E_RNA) where: Base-Base interactions energy: -415.143 where: short stacking energy: -161.964 Base-Backbone interact. energy: -0.004 local terms energy: -143.027215 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -49.747 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: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -513.468460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.468460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.229631 (E_RNA) where: Base-Base interactions energy: -380.840 where: short stacking energy: -138.258 Base-Backbone interact. energy: 0.888 local terms energy: -134.277660 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -40.261 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -477.252322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.252322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.826854 (E_RNA) where: Base-Base interactions energy: -346.827 where: short stacking energy: -129.018 Base-Backbone interact. energy: -0.860 local terms energy: -133.140527 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -613.182520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.182520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.349230 (E_RNA) where: Base-Base interactions energy: -444.579 where: short stacking energy: -172.343 Base-Backbone interact. energy: -0.280 local terms energy: -168.490176 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -50.068 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: 229 Temperature: 0.950000 Total energy: -604.618203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.618203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.877680 (E_RNA) where: Base-Base interactions energy: -435.200 where: short stacking energy: -170.412 Base-Backbone interact. energy: -0.000 local terms energy: -169.678003 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -50.201 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: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -601.034277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.034277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.180043 (E_RNA) where: Base-Base interactions energy: -439.386 where: short stacking energy: -171.194 Base-Backbone interact. energy: -0.002 local terms energy: -161.792291 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -587.071611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.071611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.408382 (E_RNA) where: Base-Base interactions energy: -428.161 where: short stacking energy: -165.841 Base-Backbone interact. energy: -0.005 local terms energy: -159.242621 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -48.988 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: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -569.472748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.472748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.946564 (E_RNA) where: Base-Base interactions energy: -420.656 where: short stacking energy: -163.337 Base-Backbone interact. energy: -0.006 local terms energy: -149.285099 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -46.301 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: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -576.593745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.593745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.927999 (E_RNA) where: Base-Base interactions energy: -416.534 where: short stacking energy: -155.311 Base-Backbone interact. energy: -0.587 local terms energy: -159.807211 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -45.867 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -561.322276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.322276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.854234 (E_RNA) where: Base-Base interactions energy: -421.905 where: short stacking energy: -169.981 Base-Backbone interact. energy: 0.029 local terms energy: -139.977533 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -48.580 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: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -509.365828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.365828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.327832 (E_RNA) where: Base-Base interactions energy: -383.428 where: short stacking energy: -141.367 Base-Backbone interact. energy: 0.859 local terms energy: -127.758921 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -38.903 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: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -557.646161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.646161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.164420 (E_RNA) where: Base-Base interactions energy: -413.827 where: short stacking energy: -160.195 Base-Backbone interact. energy: -0.160 local terms energy: -144.177488 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -450.711431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.711431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.298495 (E_RNA) where: Base-Base interactions energy: -332.862 where: short stacking energy: -133.338 Base-Backbone interact. energy: -1.688 local terms energy: -119.749006 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -31.738 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -608.407644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.407644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.626210 (E_RNA) where: Base-Base interactions energy: -440.359 where: short stacking energy: -171.317 Base-Backbone interact. energy: -0.122 local terms energy: -168.144721 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -600.472719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.472719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.575353 (E_RNA) where: Base-Base interactions energy: -436.276 where: short stacking energy: -172.834 Base-Backbone interact. energy: -0.003 local terms energy: -164.296496 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -589.034963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.034963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.132295 (E_RNA) where: Base-Base interactions energy: -433.910 where: short stacking energy: -166.012 Base-Backbone interact. energy: -0.001 local terms energy: -155.221373 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -588.976433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.976433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.042772 (E_RNA) where: Base-Base interactions energy: -435.498 where: short stacking energy: -166.309 Base-Backbone interact. energy: -0.241 local terms energy: -153.304581 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -51.643 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: 230 Temperature: 1.100000 Total energy: -589.315708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.315708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.482867 (E_RNA) where: Base-Base interactions energy: -440.792 where: short stacking energy: -172.958 Base-Backbone interact. energy: -0.003 local terms energy: -148.687650 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -49.740 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: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -564.594933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.594933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.853445 (E_RNA) where: Base-Base interactions energy: -419.994 where: short stacking energy: -159.923 Base-Backbone interact. energy: -0.043 local terms energy: -144.816625 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -47.845 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: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -577.073275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.073275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.289881 (E_RNA) where: Base-Base interactions energy: -428.517 where: short stacking energy: -162.561 Base-Backbone interact. energy: -0.122 local terms energy: -148.650556 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -47.993 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: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -513.748025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.748025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.183463 (E_RNA) where: Base-Base interactions energy: -385.267 where: short stacking energy: -141.590 Base-Backbone interact. energy: -1.857 local terms energy: -127.059660 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -10.072 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -41.166 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -563.588526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.588526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.961340 (E_RNA) where: Base-Base interactions energy: -428.517 where: short stacking energy: -165.822 Base-Backbone interact. energy: -0.240 local terms energy: -135.204651 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -9.897 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -48.052 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: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -482.182635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.182635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.273885 (E_RNA) where: Base-Base interactions energy: -346.853 where: short stacking energy: -120.638 Base-Backbone interact. energy: -0.097 local terms energy: -136.324215 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -603.736566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.736566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.062451 (E_RNA) where: Base-Base interactions energy: -444.441 where: short stacking energy: -171.728 Base-Backbone interact. energy: -0.278 local terms energy: -159.343540 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -50.066 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: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -607.530843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.530843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.008034 (E_RNA) where: Base-Base interactions energy: -438.385 where: short stacking energy: -170.470 Base-Backbone interact. energy: -0.125 local terms energy: -169.497826 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -49.266 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: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -600.849716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.849716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.985629 (E_RNA) where: Base-Base interactions energy: -444.499 where: short stacking energy: -171.551 Base-Backbone interact. energy: -0.067 local terms energy: -156.420479 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -51.324 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: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -581.383169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.383169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.712703 (E_RNA) where: Base-Base interactions energy: -422.269 where: short stacking energy: -165.362 Base-Backbone interact. energy: -0.000 local terms energy: -159.443263 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -50.991 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: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -585.491285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.491285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.585848 (E_RNA) where: Base-Base interactions energy: -438.845 where: short stacking energy: -168.381 Base-Backbone interact. energy: -0.122 local terms energy: -146.618393 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -575.293356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.293356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.589183 (E_RNA) where: Base-Base interactions energy: -421.827 where: short stacking energy: -161.375 Base-Backbone interact. energy: -0.001 local terms energy: -153.761122 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -45.765 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -563.156183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.156183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.609711 (E_RNA) where: Base-Base interactions energy: -412.923 where: short stacking energy: -158.645 Base-Backbone interact. energy: -0.497 local terms energy: -150.189888 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -46.623 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: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -564.376024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.376024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.498930 (E_RNA) where: Base-Base interactions energy: -419.306 where: short stacking energy: -158.592 Base-Backbone interact. energy: -0.006 local terms energy: -145.187296 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -49.040 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: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -515.888382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.888382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.188906 (E_RNA) where: Base-Base interactions energy: -387.607 where: short stacking energy: -142.580 Base-Backbone interact. energy: -0.279 local terms energy: -128.408160 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -40.394 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -479.656828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.656828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.866531 (E_RNA) where: Base-Base interactions energy: -356.317 where: short stacking energy: -132.704 Base-Backbone interact. energy: 4.137 local terms energy: -132.686601 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -36.916 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: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -615.190614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.190614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.447238 (E_RNA) where: Base-Base interactions energy: -440.493 where: short stacking energy: -173.320 Base-Backbone interact. energy: -0.000 local terms energy: -175.241070 where: bonds (distance) C4'-P energy: -34.030 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -52.113 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -600.526692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.526692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.575238 (E_RNA) where: Base-Base interactions energy: -445.102 where: short stacking energy: -170.092 Base-Backbone interact. energy: -0.002 local terms energy: -155.471498 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -49.858 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: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -602.170432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.170432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.389555 (E_RNA) where: Base-Base interactions energy: -435.075 where: short stacking energy: -172.311 Base-Backbone interact. energy: -0.158 local terms energy: -167.156290 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -49.783 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: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -588.903251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.903251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.388442 (E_RNA) where: Base-Base interactions energy: -436.708 where: short stacking energy: -172.532 Base-Backbone interact. energy: -0.006 local terms energy: -152.962454 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -586.995154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.995154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.243686 (E_RNA) where: Base-Base interactions energy: -436.021 where: short stacking energy: -165.931 Base-Backbone interact. energy: -0.002 local terms energy: -151.220593 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -582.551536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.551536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.598354 (E_RNA) where: Base-Base interactions energy: -427.962 where: short stacking energy: -161.503 Base-Backbone interact. energy: -0.006 local terms energy: -154.629910 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -49.323 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: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -571.267324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.267324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.487778 (E_RNA) where: Base-Base interactions energy: -422.448 where: short stacking energy: -155.763 Base-Backbone interact. energy: -0.157 local terms energy: -148.882586 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -546.227905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.227905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.331062 (E_RNA) where: Base-Base interactions energy: -401.455 where: short stacking energy: -149.225 Base-Backbone interact. energy: -0.042 local terms energy: -144.834716 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -45.583 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: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -500.749540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.749540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.207697 (E_RNA) where: Base-Base interactions energy: -367.122 where: short stacking energy: -136.408 Base-Backbone interact. energy: 2.699 local terms energy: -140.785135 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 4.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -479.043569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.043569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.274222 (E_RNA) where: Base-Base interactions energy: -362.938 where: short stacking energy: -137.673 Base-Backbone interact. energy: -0.853 local terms energy: -119.482728 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 4.231 (S_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: 233 Temperature: 0.900000 Total energy: -618.969712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.969712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.228797 (E_RNA) where: Base-Base interactions energy: -458.061 where: short stacking energy: -177.894 Base-Backbone interact. energy: -0.001 local terms energy: -161.197475 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.259 (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: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -607.026490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.026490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.124320 (E_RNA) where: Base-Base interactions energy: -438.343 where: short stacking energy: -168.590 Base-Backbone interact. energy: -0.001 local terms energy: -168.780697 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -596.260077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.260077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.546281 (E_RNA) where: Base-Base interactions energy: -437.976 where: short stacking energy: -170.228 Base-Backbone interact. energy: -0.001 local terms energy: -158.569383 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -48.351 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: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -596.631500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.631500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.919979 (E_RNA) where: Base-Base interactions energy: -437.284 where: short stacking energy: -173.344 Base-Backbone interact. energy: -0.012 local terms energy: -159.624076 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -50.349 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: 233 Temperature: 1.100000 Total energy: -584.286390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.286390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.683388 (E_RNA) where: Base-Base interactions energy: -425.523 where: short stacking energy: -163.681 Base-Backbone interact. energy: -0.005 local terms energy: -159.155513 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -570.938370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.938370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.528118 (E_RNA) where: Base-Base interactions energy: -416.922 where: short stacking energy: -158.354 Base-Backbone interact. energy: -0.157 local terms energy: -154.449275 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -575.409711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.409711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.586188 (E_RNA) where: Base-Base interactions energy: -428.204 where: short stacking energy: -163.621 Base-Backbone interact. energy: -0.365 local terms energy: -147.016793 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -49.890 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: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -508.488635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.488635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.762899 (E_RNA) where: Base-Base interactions energy: -378.529 where: short stacking energy: -138.783 Base-Backbone interact. energy: 1.471 local terms energy: -131.705400 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -534.682223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.682223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.006682 (E_RNA) where: Base-Base interactions energy: -399.938 where: short stacking energy: -153.544 Base-Backbone interact. energy: -0.593 local terms energy: -134.475662 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -492.462609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.462609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.922392 (E_RNA) where: Base-Base interactions energy: -366.404 where: short stacking energy: -142.837 Base-Backbone interact. energy: -0.080 local terms energy: -129.438480 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 3.460 (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: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -611.113827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.113827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.246174 (E_RNA) where: Base-Base interactions energy: -439.377 where: short stacking energy: -171.300 Base-Backbone interact. energy: -0.000 local terms energy: -171.868544 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -50.043 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: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -597.259125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.259125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.649553 (E_RNA) where: Base-Base interactions energy: -435.164 where: short stacking energy: -164.970 Base-Backbone interact. energy: -0.041 local terms energy: -162.444655 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -600.590875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.590875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.723861 (E_RNA) where: Base-Base interactions energy: -445.864 where: short stacking energy: -173.521 Base-Backbone interact. energy: -0.008 local terms energy: -154.851483 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -49.186 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: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -589.498334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.498334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.579540 (E_RNA) where: Base-Base interactions energy: -426.786 where: short stacking energy: -162.415 Base-Backbone interact. energy: -0.003 local terms energy: -162.790782 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -583.979032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.979032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.452567 (E_RNA) where: Base-Base interactions energy: -433.348 where: short stacking energy: -171.722 Base-Backbone interact. energy: -0.001 local terms energy: -152.378061 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -570.754297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.754297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.072976 (E_RNA) where: Base-Base interactions energy: -416.797 where: short stacking energy: -161.888 Base-Backbone interact. energy: -0.008 local terms energy: -154.268330 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -50.233 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: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -571.912941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.912941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.912941 (E_RNA) where: Base-Base interactions energy: -424.651 where: short stacking energy: -164.504 Base-Backbone interact. energy: -0.001 local terms energy: -147.261166 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -506.243535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.243535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.731477 (E_RNA) where: Base-Base interactions energy: -380.300 where: short stacking energy: -143.466 Base-Backbone interact. energy: 4.078 local terms energy: -130.509116 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -37.337 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: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -513.531422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.531422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.602352 (E_RNA) where: Base-Base interactions energy: -371.880 where: short stacking energy: -141.708 Base-Backbone interact. energy: 1.003 local terms energy: -144.726209 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -40.852 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -539.048185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.048185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.622218 (E_RNA) where: Base-Base interactions energy: -410.990 where: short stacking energy: -159.176 Base-Backbone interact. energy: -0.283 local terms energy: -128.349454 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -47.444 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: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -618.871159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.871159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.090779 (E_RNA) where: Base-Base interactions energy: -450.487 where: short stacking energy: -172.554 Base-Backbone interact. energy: -0.001 local terms energy: -168.602820 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -606.257385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.257385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.455467 (E_RNA) where: Base-Base interactions energy: -445.060 where: short stacking energy: -174.531 Base-Backbone interact. energy: -0.001 local terms energy: -161.393828 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -52.542 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -591.018253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.018253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.182789 (E_RNA) where: Base-Base interactions energy: -431.648 where: short stacking energy: -169.371 Base-Backbone interact. energy: -0.000 local terms energy: -159.534080 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -47.671 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: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -581.374125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.374125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.519465 (E_RNA) where: Base-Base interactions energy: -429.009 where: short stacking energy: -164.728 Base-Backbone interact. energy: -0.006 local terms energy: -152.916049 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -581.830657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.830657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.031833 (E_RNA) where: Base-Base interactions energy: -423.940 where: short stacking energy: -160.210 Base-Backbone interact. energy: -0.001 local terms energy: -158.409370 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -585.314425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.314425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.864781 (E_RNA) where: Base-Base interactions energy: -433.562 where: short stacking energy: -171.714 Base-Backbone interact. energy: -0.126 local terms energy: -152.177182 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -49.319 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: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -566.732973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.732973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.288845 (E_RNA) where: Base-Base interactions energy: -412.731 where: short stacking energy: -158.875 Base-Backbone interact. energy: -0.499 local terms energy: -154.058561 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -507.977567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.977567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.993394 (E_RNA) where: Base-Base interactions energy: -370.033 where: short stacking energy: -131.113 Base-Backbone interact. energy: 3.849 local terms energy: -144.928488 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 3.016 (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: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -498.365749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.365749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.458300 (E_RNA) where: Base-Base interactions energy: -367.646 where: short stacking energy: -137.713 Base-Backbone interact. energy: -1.573 local terms energy: -130.238360 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -544.318028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.318028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.519093 (E_RNA) where: Base-Base interactions energy: -399.282 where: short stacking energy: -152.378 Base-Backbone interact. energy: -0.001 local terms energy: -145.235612 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -602.695138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.695138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.855424 (E_RNA) where: Base-Base interactions energy: -434.229 where: short stacking energy: -170.071 Base-Backbone interact. energy: -0.003 local terms energy: -168.623489 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -601.290900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.290900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.600965 (E_RNA) where: Base-Base interactions energy: -436.615 where: short stacking energy: -167.902 Base-Backbone interact. energy: -0.001 local terms energy: -164.985302 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -51.125 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: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -594.500848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.500848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.730314 (E_RNA) where: Base-Base interactions energy: -444.624 where: short stacking energy: -171.554 Base-Backbone interact. energy: -0.122 local terms energy: -149.984097 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -49.087 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: 236 Temperature: 1.050000 Total energy: -592.002556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.002556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.389616 (E_RNA) where: Base-Base interactions energy: -432.737 where: short stacking energy: -167.706 Base-Backbone interact. energy: -0.007 local terms energy: -159.975377 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -588.456074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.456074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.517895 (E_RNA) where: Base-Base interactions energy: -434.419 where: short stacking energy: -165.135 Base-Backbone interact. energy: 0.508 local terms energy: -154.606682 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -582.360665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.360665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.571900 (E_RNA) where: Base-Base interactions energy: -434.261 where: short stacking energy: -167.752 Base-Backbone interact. energy: -0.238 local terms energy: -148.654123 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -566.012571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.012571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.395466 (E_RNA) where: Base-Base interactions energy: -414.076 where: short stacking energy: -160.918 Base-Backbone interact. energy: -0.128 local terms energy: -152.192436 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -502.615678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.615678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.411115 (E_RNA) where: Base-Base interactions energy: -368.462 where: short stacking energy: -137.576 Base-Backbone interact. energy: 1.340 local terms energy: -137.288798 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -36.856 Dist. restrs. and SS energy: 1.795 (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: 236 Temperature: 1.300000 Total energy: -545.590825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.590825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.826816 (E_RNA) where: Base-Base interactions energy: -393.996 where: short stacking energy: -144.557 Base-Backbone interact. energy: -0.027 local terms energy: -151.803277 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -47.654 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: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -460.762817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.762817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.362642 (E_RNA) where: Base-Base interactions energy: -345.955 where: short stacking energy: -125.797 Base-Backbone interact. energy: -0.321 local terms energy: -117.086772 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -29.871 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -604.099483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.099483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.295735 (E_RNA) where: Base-Base interactions energy: -438.227 where: short stacking energy: -169.002 Base-Backbone interact. energy: -0.002 local terms energy: -166.066319 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -594.690474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.690474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.781102 (E_RNA) where: Base-Base interactions energy: -432.255 where: short stacking energy: -162.150 Base-Backbone interact. energy: -0.077 local terms energy: -162.449559 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -593.070893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.070893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.455483 (E_RNA) where: Base-Base interactions energy: -433.947 where: short stacking energy: -168.978 Base-Backbone interact. energy: -0.000 local terms energy: -159.508387 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -50.591 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: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -592.608743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.608743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.948905 (E_RNA) where: Base-Base interactions energy: -433.071 where: short stacking energy: -170.489 Base-Backbone interact. energy: -0.003 local terms energy: -159.875499 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -51.632 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: 237 Temperature: 1.100000 Total energy: -585.581562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.581562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.792936 (E_RNA) where: Base-Base interactions energy: -426.226 where: short stacking energy: -161.767 Base-Backbone interact. energy: -0.003 local terms energy: -159.564195 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -576.392178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.392178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.518062 (E_RNA) where: Base-Base interactions energy: -421.672 where: short stacking energy: -166.036 Base-Backbone interact. energy: -0.001 local terms energy: -154.844944 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -579.495003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.495003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.579398 (E_RNA) where: Base-Base interactions energy: -427.557 where: short stacking energy: -162.476 Base-Backbone interact. energy: -0.008 local terms energy: -152.014624 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -555.389926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.389926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.572051 (E_RNA) where: Base-Base interactions energy: -413.138 where: short stacking energy: -160.398 Base-Backbone interact. energy: -0.281 local terms energy: -142.153259 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -45.551 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: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -507.387227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.387227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.220110 (E_RNA) where: Base-Base interactions energy: -371.571 where: short stacking energy: -138.789 Base-Backbone interact. energy: -0.562 local terms energy: -142.029349 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: 5.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -483.004491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.004491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.426781 (E_RNA) where: Base-Base interactions energy: -360.764 where: short stacking energy: -128.205 Base-Backbone interact. energy: 1.855 local terms energy: -125.517559 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -605.747441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.747441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.901676 (E_RNA) where: Base-Base interactions energy: -436.636 where: short stacking energy: -166.423 Base-Backbone interact. energy: -0.001 local terms energy: -169.264647 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -50.037 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: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -598.998614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.998614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.167425 (E_RNA) where: Base-Base interactions energy: -436.306 where: short stacking energy: -168.202 Base-Backbone interact. energy: -0.011 local terms energy: -162.850396 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -51.178 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: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -603.359142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.359142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.507861 (E_RNA) where: Base-Base interactions energy: -445.297 where: short stacking energy: -173.700 Base-Backbone interact. energy: -0.125 local terms energy: -158.086144 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -594.753485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.753485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.149138 (E_RNA) where: Base-Base interactions energy: -433.522 where: short stacking energy: -169.061 Base-Backbone interact. energy: -0.238 local terms energy: -161.389130 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -589.937842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.937842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.220796 (E_RNA) where: Base-Base interactions energy: -439.638 where: short stacking energy: -173.715 Base-Backbone interact. energy: -0.005 local terms energy: -150.957065 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -582.124163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.124163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.536728 (E_RNA) where: Base-Base interactions energy: -425.946 where: short stacking energy: -161.298 Base-Backbone interact. energy: -0.021 local terms energy: -156.569421 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -556.558742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.558742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.703062 (E_RNA) where: Base-Base interactions energy: -410.720 where: short stacking energy: -156.155 Base-Backbone interact. energy: -0.007 local terms energy: -145.976456 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -44.308 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -567.619472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.619472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.726445 (E_RNA) where: Base-Base interactions energy: -413.939 where: short stacking energy: -160.274 Base-Backbone interact. energy: -0.401 local terms energy: -153.847955 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -508.926050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.926050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.900550 (E_RNA) where: Base-Base interactions energy: -374.998 where: short stacking energy: -141.846 Base-Backbone interact. energy: 1.390 local terms energy: -136.292576 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -488.736614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.736614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.158600 (E_RNA) where: Base-Base interactions energy: -364.467 where: short stacking energy: -140.621 Base-Backbone interact. energy: -1.296 local terms energy: -125.712148 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -604.739665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.739665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.857637 (E_RNA) where: Base-Base interactions energy: -443.801 where: short stacking energy: -168.622 Base-Backbone interact. energy: 1.279 local terms energy: -162.336194 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -50.131 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: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -602.207417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.207417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.360515 (E_RNA) where: Base-Base interactions energy: -433.922 where: short stacking energy: -166.959 Base-Backbone interact. energy: -0.004 local terms energy: -168.435066 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -53.246 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -595.222313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.222313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.408022 (E_RNA) where: Base-Base interactions energy: -441.093 where: short stacking energy: -174.543 Base-Backbone interact. energy: -0.013 local terms energy: -154.302543 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -591.328834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.328834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.617514 (E_RNA) where: Base-Base interactions energy: -423.006 where: short stacking energy: -165.637 Base-Backbone interact. energy: -0.053 local terms energy: -168.558641 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -583.257857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.257857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.507414 (E_RNA) where: Base-Base interactions energy: -433.080 where: short stacking energy: -166.581 Base-Backbone interact. energy: -0.002 local terms energy: -150.424950 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -566.869864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.869864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.974301 (E_RNA) where: Base-Base interactions energy: -421.892 where: short stacking energy: -156.907 Base-Backbone interact. energy: -0.022 local terms energy: -145.060557 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -571.072655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.072655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.631471 (E_RNA) where: Base-Base interactions energy: -425.323 where: short stacking energy: -165.047 Base-Backbone interact. energy: -0.017 local terms energy: -146.291649 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -50.175 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: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -569.051458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.051458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.165398 (E_RNA) where: Base-Base interactions energy: -423.644 where: short stacking energy: -161.179 Base-Backbone interact. energy: -0.003 local terms energy: -146.703874 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -493.735396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.735396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.675940 (E_RNA) where: Base-Base interactions energy: -372.262 where: short stacking energy: -143.376 Base-Backbone interact. energy: 1.410 local terms energy: -128.824130 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -41.403 Dist. restrs. and SS energy: 5.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -502.908168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.908168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.744722 (E_RNA) where: Base-Base interactions energy: -379.765 where: short stacking energy: -139.574 Base-Backbone interact. energy: 1.722 local terms energy: -131.129072 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -36.429 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.427 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -609.558418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.558418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.644153 (E_RNA) where: Base-Base interactions energy: -431.869 where: short stacking energy: -166.003 Base-Backbone interact. energy: -0.123 local terms energy: -177.651473 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -598.479695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.479695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.709080 (E_RNA) where: Base-Base interactions energy: -440.314 where: short stacking energy: -172.517 Base-Backbone interact. energy: -0.181 local terms energy: -158.213184 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -593.556938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.556938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.909940 (E_RNA) where: Base-Base interactions energy: -437.574 where: short stacking energy: -171.331 Base-Backbone interact. energy: 0.213 local terms energy: -156.549143 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -50.072 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: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -587.478996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.478996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.857982 (E_RNA) where: Base-Base interactions energy: -432.063 where: short stacking energy: -170.045 Base-Backbone interact. energy: -0.001 local terms energy: -155.793663 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -570.226660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.226660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.498340 (E_RNA) where: Base-Base interactions energy: -427.300 where: short stacking energy: -162.550 Base-Backbone interact. energy: -0.006 local terms energy: -143.191966 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -47.095 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: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -579.374442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.374442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.671154 (E_RNA) where: Base-Base interactions energy: -427.450 where: short stacking energy: -169.447 Base-Backbone interact. energy: -0.631 local terms energy: -151.590029 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -575.557984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.557984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.665569 (E_RNA) where: Base-Base interactions energy: -425.334 where: short stacking energy: -161.936 Base-Backbone interact. energy: -0.010 local terms energy: -151.002962 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -558.363566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.363566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.513851 (E_RNA) where: Base-Base interactions energy: -421.416 where: short stacking energy: -161.467 Base-Backbone interact. energy: -0.001 local terms energy: -137.096847 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -48.423 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: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -480.999319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.999319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.001914 (E_RNA) where: Base-Base interactions energy: -359.120 where: short stacking energy: -130.305 Base-Backbone interact. energy: -0.286 local terms energy: -123.594300 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -33.855 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -474.807617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.807617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.518332 (E_RNA) where: Base-Base interactions energy: -349.882 where: short stacking energy: -126.891 Base-Backbone interact. energy: -0.279 local terms energy: -127.357402 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -614.898942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.898942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.164306 (E_RNA) where: Base-Base interactions energy: -442.014 where: short stacking energy: -168.722 Base-Backbone interact. energy: -0.001 local terms energy: -173.149566 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -601.252274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.252274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.596756 (E_RNA) where: Base-Base interactions energy: -436.463 where: short stacking energy: -166.087 Base-Backbone interact. energy: -0.002 local terms energy: -165.131898 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -49.520 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: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -594.068471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.068471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.305605 (E_RNA) where: Base-Base interactions energy: -432.331 where: short stacking energy: -165.075 Base-Backbone interact. energy: -0.001 local terms energy: -161.973754 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -49.442 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: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -583.816336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.816336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.862223 (E_RNA) where: Base-Base interactions energy: -435.228 where: short stacking energy: -165.614 Base-Backbone interact. energy: -0.010 local terms energy: -148.623935 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -47.853 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: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -585.605084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.605084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.756987 (E_RNA) where: Base-Base interactions energy: -431.925 where: short stacking energy: -165.852 Base-Backbone interact. energy: -0.286 local terms energy: -153.546326 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -47.900 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: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -570.369937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.369937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.648546 (E_RNA) where: Base-Base interactions energy: -431.664 where: short stacking energy: -167.387 Base-Backbone interact. energy: -0.003 local terms energy: -138.981948 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -570.379922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.379922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.530924 (E_RNA) where: Base-Base interactions energy: -422.311 where: short stacking energy: -161.874 Base-Backbone interact. energy: -0.003 local terms energy: -148.217462 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -504.678819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.678819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.747370 (E_RNA) where: Base-Base interactions energy: -378.898 where: short stacking energy: -140.443 Base-Backbone interact. energy: 0.469 local terms energy: -130.720362 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -42.192 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -543.246975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.246975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.602756 (E_RNA) where: Base-Base interactions energy: -408.297 where: short stacking energy: -158.457 Base-Backbone interact. energy: -0.005 local terms energy: -135.300883 where: bonds (distance) C4'-P energy: -9.778 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -509.958331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.958331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.290091 (E_RNA) where: Base-Base interactions energy: -375.970 where: short stacking energy: -139.648 Base-Backbone interact. energy: 0.462 local terms energy: -134.781801 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -608.864404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.864404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.179564 (E_RNA) where: Base-Base interactions energy: -440.215 where: short stacking energy: -171.101 Base-Backbone interact. energy: -0.004 local terms energy: -168.960675 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -51.516 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: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -603.468253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.468253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.685434 (E_RNA) where: Base-Base interactions energy: -437.921 where: short stacking energy: -166.941 Base-Backbone interact. energy: -0.002 local terms energy: -165.763165 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -597.734889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.734889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.985662 (E_RNA) where: Base-Base interactions energy: -429.723 where: short stacking energy: -163.230 Base-Backbone interact. energy: -0.000 local terms energy: -168.554417 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -586.879968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.879968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.209845 (E_RNA) where: Base-Base interactions energy: -432.993 where: short stacking energy: -167.764 Base-Backbone interact. energy: -0.042 local terms energy: -154.174659 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -580.634835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.634835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.039866 (E_RNA) where: Base-Base interactions energy: -415.064 where: short stacking energy: -164.844 Base-Backbone interact. energy: -0.002 local terms energy: -165.973844 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -47.881 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: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -571.332290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.332290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.773626 (E_RNA) where: Base-Base interactions energy: -415.954 where: short stacking energy: -154.714 Base-Backbone interact. energy: -0.061 local terms energy: -155.758262 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -519.962029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.962029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.144488 (E_RNA) where: Base-Base interactions energy: -374.972 where: short stacking energy: -134.707 Base-Backbone interact. energy: -0.414 local terms energy: -151.006598 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -40.237 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.248 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -565.029551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.029551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.279653 (E_RNA) where: Base-Base interactions energy: -427.653 where: short stacking energy: -159.672 Base-Backbone interact. energy: -0.002 local terms energy: -137.625154 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -546.089889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.089889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.536332 (E_RNA) where: Base-Base interactions energy: -420.589 where: short stacking energy: -161.947 Base-Backbone interact. energy: -0.283 local terms energy: -125.664372 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -15.743 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -46.978 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: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -484.232836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.232836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.913500 (E_RNA) where: Base-Base interactions energy: -372.117 where: short stacking energy: -139.899 Base-Backbone interact. energy: 0.176 local terms energy: -112.972062 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -35.686 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -608.998097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.998097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.286389 (E_RNA) where: Base-Base interactions energy: -446.085 where: short stacking energy: -177.427 Base-Backbone interact. energy: -0.003 local terms energy: -163.198496 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -599.258150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.258150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.621289 (E_RNA) where: Base-Base interactions energy: -431.393 where: short stacking energy: -170.354 Base-Backbone interact. energy: -0.397 local terms energy: -167.831282 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -50.260 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: 243 Temperature: 1.000000 Total energy: -595.804387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.804387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.066392 (E_RNA) where: Base-Base interactions energy: -429.283 where: short stacking energy: -167.052 Base-Backbone interact. energy: -0.000 local terms energy: -166.782517 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -49.864 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: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -599.536782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.536782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.848779 (E_RNA) where: Base-Base interactions energy: -448.168 where: short stacking energy: -175.177 Base-Backbone interact. energy: -0.001 local terms energy: -151.679406 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -576.423516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.423516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.581545 (E_RNA) where: Base-Base interactions energy: -422.631 where: short stacking energy: -165.617 Base-Backbone interact. energy: -0.001 local terms energy: -153.950343 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -571.087311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.087311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.385733 (E_RNA) where: Base-Base interactions energy: -423.352 where: short stacking energy: -164.568 Base-Backbone interact. energy: -0.050 local terms energy: -148.181293 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -523.104155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.104155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.860345 (E_RNA) where: Base-Base interactions energy: -386.737 where: short stacking energy: -136.198 Base-Backbone interact. energy: 1.849 local terms energy: -139.548140 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -35.924 Dist. restrs. and SS energy: 0.756 (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: 243 Temperature: 1.250000 Total energy: -556.926444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.926444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.175293 (E_RNA) where: Base-Base interactions energy: -414.730 where: short stacking energy: -155.900 Base-Backbone interact. energy: -0.001 local terms energy: -142.444278 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -47.542 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: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -560.621176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.621176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.198582 (E_RNA) where: Base-Base interactions energy: -409.964 where: short stacking energy: -160.869 Base-Backbone interact. energy: -0.042 local terms energy: -151.192575 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -510.452488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.452488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.045925 (E_RNA) where: Base-Base interactions energy: -380.624 where: short stacking energy: -141.077 Base-Backbone interact. energy: 0.749 local terms energy: -131.171203 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -40.871 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -610.246636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.246636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.629800 (E_RNA) where: Base-Base interactions energy: -442.686 where: short stacking energy: -175.265 Base-Backbone interact. energy: -0.001 local terms energy: -167.942940 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -51.551 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: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -613.423397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.423397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.561273 (E_RNA) where: Base-Base interactions energy: -446.932 where: short stacking energy: -172.820 Base-Backbone interact. energy: -0.002 local terms energy: -166.628083 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -51.986 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: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -590.383978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.383978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.748173 (E_RNA) where: Base-Base interactions energy: -425.410 where: short stacking energy: -166.523 Base-Backbone interact. energy: -0.447 local terms energy: -164.890604 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -49.927 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: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -595.432233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.432233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.524570 (E_RNA) where: Base-Base interactions energy: -439.107 where: short stacking energy: -169.671 Base-Backbone interact. energy: -0.086 local terms energy: -156.331820 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -565.891153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.891153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.177551 (E_RNA) where: Base-Base interactions energy: -417.913 where: short stacking energy: -155.199 Base-Backbone interact. energy: 0.084 local terms energy: -148.348412 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -46.833 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: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -583.408594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.408594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.813948 (E_RNA) where: Base-Base interactions energy: -426.068 where: short stacking energy: -165.688 Base-Backbone interact. energy: -0.015 local terms energy: -157.730421 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -563.640424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.640424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.810260 (E_RNA) where: Base-Base interactions energy: -419.063 where: short stacking energy: -157.498 Base-Backbone interact. energy: -0.001 local terms energy: -144.746634 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -514.354387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.354387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.780912 (E_RNA) where: Base-Base interactions energy: -383.647 where: short stacking energy: -139.869 Base-Backbone interact. energy: -0.371 local terms energy: -132.674073 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.911 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -564.143764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.143764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.506067 (E_RNA) where: Base-Base interactions energy: -417.623 where: short stacking energy: -163.902 Base-Backbone interact. energy: -0.001 local terms energy: -146.881488 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -47.758 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: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -479.314451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.314451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.940043 (E_RNA) where: Base-Base interactions energy: -348.083 where: short stacking energy: -127.896 Base-Backbone interact. energy: -0.236 local terms energy: -131.621229 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -36.491 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: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -611.120488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.120488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.346466 (E_RNA) where: Base-Base interactions energy: -445.465 where: short stacking energy: -171.992 Base-Backbone interact. energy: -0.005 local terms energy: -165.876569 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -52.112 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -611.416865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.416865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.543008 (E_RNA) where: Base-Base interactions energy: -446.734 where: short stacking energy: -173.060 Base-Backbone interact. energy: -0.005 local terms energy: -166.023715 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -603.301437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.301437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.706569 (E_RNA) where: Base-Base interactions energy: -440.964 where: short stacking energy: -172.778 Base-Backbone interact. energy: -0.302 local terms energy: -162.607491 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -588.746306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.746306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.887107 (E_RNA) where: Base-Base interactions energy: -430.499 where: short stacking energy: -166.401 Base-Backbone interact. energy: -0.004 local terms energy: -158.383867 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -571.961549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.961549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.124539 (E_RNA) where: Base-Base interactions energy: -422.135 where: short stacking energy: -166.064 Base-Backbone interact. energy: -0.438 local terms energy: -149.551317 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -49.217 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: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -570.614072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.614072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.162602 (E_RNA) where: Base-Base interactions energy: -418.230 where: short stacking energy: -162.074 Base-Backbone interact. energy: -0.000 local terms energy: -152.932342 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -50.035 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: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -581.214945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.214945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.972877 (E_RNA) where: Base-Base interactions energy: -421.157 where: short stacking energy: -164.500 Base-Backbone interact. energy: -0.007 local terms energy: -160.808827 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -555.317643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.317643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.664038 (E_RNA) where: Base-Base interactions energy: -416.637 where: short stacking energy: -165.565 Base-Backbone interact. energy: -0.004 local terms energy: -139.022633 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -48.066 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: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -527.900726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.900726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.355305 (E_RNA) where: Base-Base interactions energy: -400.220 where: short stacking energy: -154.391 Base-Backbone interact. energy: 1.633 local terms energy: -130.465540 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -469.605819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.605819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.192472 (E_RNA) where: Base-Base interactions energy: -347.950 where: short stacking energy: -125.153 Base-Backbone interact. energy: 0.273 local terms energy: -123.515565 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -32.339 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -607.931725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.931725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.281673 (E_RNA) where: Base-Base interactions energy: -445.011 where: short stacking energy: -173.842 Base-Backbone interact. energy: -0.009 local terms energy: -163.927445 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -607.143819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.143819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.299502 (E_RNA) where: Base-Base interactions energy: -439.032 where: short stacking energy: -171.509 Base-Backbone interact. energy: -0.001 local terms energy: -168.265877 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -52.772 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -602.249864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.249864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.647965 (E_RNA) where: Base-Base interactions energy: -448.802 where: short stacking energy: -174.800 Base-Backbone interact. energy: -0.006 local terms energy: -153.840420 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -592.113921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.113921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.377271 (E_RNA) where: Base-Base interactions energy: -440.443 where: short stacking energy: -169.488 Base-Backbone interact. energy: -0.165 local terms energy: -151.769158 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -595.040042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.040042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.368312 (E_RNA) where: Base-Base interactions energy: -429.993 where: short stacking energy: -167.382 Base-Backbone interact. energy: -0.575 local terms energy: -164.799959 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -48.718 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: 246 Temperature: 1.150000 Total energy: -571.755645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.755645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.290988 (E_RNA) where: Base-Base interactions energy: -428.651 where: short stacking energy: -164.097 Base-Backbone interact. energy: -0.089 local terms energy: -143.551589 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -565.567065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.567065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.983625 (E_RNA) where: Base-Base interactions energy: -424.941 where: short stacking energy: -161.635 Base-Backbone interact. energy: -0.599 local terms energy: -140.444232 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -550.183947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.183947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.711019 (E_RNA) where: Base-Base interactions energy: -406.466 where: short stacking energy: -157.566 Base-Backbone interact. energy: -0.066 local terms energy: -144.178930 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -47.945 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: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -507.441481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.441481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.986377 (E_RNA) where: Base-Base interactions energy: -378.888 where: short stacking energy: -139.219 Base-Backbone interact. energy: 2.479 local terms energy: -132.133235 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -488.479387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.479387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.247797 (E_RNA) where: Base-Base interactions energy: -361.829 where: short stacking energy: -130.419 Base-Backbone interact. energy: -1.130 local terms energy: -130.288539 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -611.522555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.522555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.575433 (E_RNA) where: Base-Base interactions energy: -446.238 where: short stacking energy: -174.584 Base-Backbone interact. energy: -0.002 local terms energy: -165.935988 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -607.710582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.710582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.905944 (E_RNA) where: Base-Base interactions energy: -442.318 where: short stacking energy: -170.547 Base-Backbone interact. energy: -0.003 local terms energy: -165.584977 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -606.014763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.014763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.156652 (E_RNA) where: Base-Base interactions energy: -446.690 where: short stacking energy: -170.773 Base-Backbone interact. energy: -0.001 local terms energy: -159.465395 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -594.285241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.285241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.514717 (E_RNA) where: Base-Base interactions energy: -432.433 where: short stacking energy: -168.366 Base-Backbone interact. energy: -0.002 local terms energy: -162.080125 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -584.146056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.146056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.469460 (E_RNA) where: Base-Base interactions energy: -436.057 where: short stacking energy: -167.151 Base-Backbone interact. energy: -0.157 local terms energy: -148.254892 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -51.453 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: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -566.624466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.624466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.964560 (E_RNA) where: Base-Base interactions energy: -424.219 where: short stacking energy: -166.490 Base-Backbone interact. energy: -0.024 local terms energy: -142.721177 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -547.068428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.068428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.562692 (E_RNA) where: Base-Base interactions energy: -404.420 where: short stacking energy: -152.774 Base-Backbone interact. energy: -0.023 local terms energy: -143.119936 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -50.292 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: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -490.878846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.878846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.029916 (E_RNA) where: Base-Base interactions energy: -358.433 where: short stacking energy: -133.983 Base-Backbone interact. energy: 0.048 local terms energy: -134.369812 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -34.875 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -556.229279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.229279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.620342 (E_RNA) where: Base-Base interactions energy: -412.453 where: short stacking energy: -155.150 Base-Backbone interact. energy: -0.003 local terms energy: -144.164310 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -46.941 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: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -496.269706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.269706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.290092 (E_RNA) where: Base-Base interactions energy: -373.598 where: short stacking energy: -140.491 Base-Backbone interact. energy: 1.023 local terms energy: -124.714494 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -602.195569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.195569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.301996 (E_RNA) where: Base-Base interactions energy: -440.419 where: short stacking energy: -170.930 Base-Backbone interact. energy: -0.239 local terms energy: -161.754835 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.106 (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: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -591.434454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.434454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.127976 (E_RNA) where: Base-Base interactions energy: -434.898 where: short stacking energy: -171.663 Base-Backbone interact. energy: 0.206 local terms energy: -157.435629 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -51.544 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: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -597.583080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.583080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.914915 (E_RNA) where: Base-Base interactions energy: -433.913 where: short stacking energy: -167.229 Base-Backbone interact. energy: -0.001 local terms energy: -164.000406 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -52.534 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -592.350014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.350014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.625387 (E_RNA) where: Base-Base interactions energy: -433.410 where: short stacking energy: -164.786 Base-Backbone interact. energy: -0.000 local terms energy: -159.214976 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -586.692546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.692546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.920432 (E_RNA) where: Base-Base interactions energy: -425.104 where: short stacking energy: -167.185 Base-Backbone interact. energy: -0.790 local terms energy: -161.026802 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -51.311 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: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -571.847232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.847232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.198453 (E_RNA) where: Base-Base interactions energy: -427.488 where: short stacking energy: -164.374 Base-Backbone interact. energy: -0.005 local terms energy: -144.705479 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -49.375 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: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -549.445732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.445732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.023382 (E_RNA) where: Base-Base interactions energy: -412.930 where: short stacking energy: -157.447 Base-Backbone interact. energy: -0.008 local terms energy: -137.084501 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -507.818135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.818135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.862419 (E_RNA) where: Base-Base interactions energy: -376.042 where: short stacking energy: -139.158 Base-Backbone interact. energy: -0.507 local terms energy: -134.583108 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -35.477 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -555.981357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.981357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.293804 (E_RNA) where: Base-Base interactions energy: -418.052 where: short stacking energy: -161.375 Base-Backbone interact. energy: -0.010 local terms energy: -138.231250 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -47.375 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: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -504.826859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.826859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.906332 (E_RNA) where: Base-Base interactions energy: -376.297 where: short stacking energy: -135.845 Base-Backbone interact. energy: -0.279 local terms energy: -130.330205 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -600.141063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.141063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.355961 (E_RNA) where: Base-Base interactions energy: -436.303 where: short stacking energy: -166.466 Base-Backbone interact. energy: -0.006 local terms energy: -164.047271 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -612.515964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.515964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.517465 (E_RNA) where: Base-Base interactions energy: -441.125 where: short stacking energy: -172.115 Base-Backbone interact. energy: -0.001 local terms energy: -171.392261 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -597.379826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.379826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.562635 (E_RNA) where: Base-Base interactions energy: -443.333 where: short stacking energy: -171.522 Base-Backbone interact. energy: -0.001 local terms energy: -154.229167 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -590.050151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.050151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.226069 (E_RNA) where: Base-Base interactions energy: -431.010 where: short stacking energy: -166.943 Base-Backbone interact. energy: -0.239 local terms energy: -158.977146 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -51.085 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: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -580.454136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.454136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.630522 (E_RNA) where: Base-Base interactions energy: -429.760 where: short stacking energy: -161.018 Base-Backbone interact. energy: -0.124 local terms energy: -150.746735 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -562.389612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.389612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.152425 (E_RNA) where: Base-Base interactions energy: -422.145 where: short stacking energy: -162.239 Base-Backbone interact. energy: 0.053 local terms energy: -143.633859 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.573 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -559.321839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.321839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.376200 (E_RNA) where: Base-Base interactions energy: -414.660 where: short stacking energy: -154.514 Base-Backbone interact. energy: -0.010 local terms energy: -144.706497 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -551.001635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.001635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.550133 (E_RNA) where: Base-Base interactions energy: -408.580 where: short stacking energy: -153.486 Base-Backbone interact. energy: -0.001 local terms energy: -142.969460 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -47.941 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: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -491.355547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.355547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.860468 (E_RNA) where: Base-Base interactions energy: -366.755 where: short stacking energy: -132.417 Base-Backbone interact. energy: -0.196 local terms energy: -126.277547 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -497.224648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.224648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.700418 (E_RNA) where: Base-Base interactions energy: -372.745 where: short stacking energy: -138.110 Base-Backbone interact. energy: -1.296 local terms energy: -124.659959 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -38.660 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -613.098689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.098689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.462550 (E_RNA) where: Base-Base interactions energy: -447.483 where: short stacking energy: -172.964 Base-Backbone interact. energy: -0.003 local terms energy: -165.976342 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -603.895970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.895970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.119921 (E_RNA) where: Base-Base interactions energy: -435.449 where: short stacking energy: -167.081 Base-Backbone interact. energy: -0.003 local terms energy: -169.036203 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -602.999199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.999199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.222336 (E_RNA) where: Base-Base interactions energy: -439.916 where: short stacking energy: -169.754 Base-Backbone interact. energy: -0.042 local terms energy: -163.841305 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.223 (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: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -592.254034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.254034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.680280 (E_RNA) where: Base-Base interactions energy: -437.086 where: short stacking energy: -170.477 Base-Backbone interact. energy: -0.000 local terms energy: -155.594026 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -583.244972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.244972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.604095 (E_RNA) where: Base-Base interactions energy: -430.837 where: short stacking energy: -168.478 Base-Backbone interact. energy: -0.003 local terms energy: -152.764157 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -575.799634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.799634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.025324 (E_RNA) where: Base-Base interactions energy: -428.052 where: short stacking energy: -166.672 Base-Backbone interact. energy: -0.006 local terms energy: -147.967353 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -46.292 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: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -560.616531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.616531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.088890 (E_RNA) where: Base-Base interactions energy: -415.192 where: short stacking energy: -160.820 Base-Backbone interact. energy: 0.519 local terms energy: -146.416045 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -559.456151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.456151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.043223 (E_RNA) where: Base-Base interactions energy: -407.396 where: short stacking energy: -155.699 Base-Backbone interact. energy: -0.007 local terms energy: -152.639662 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -489.714292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.714292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.340459 (E_RNA) where: Base-Base interactions energy: -372.110 where: short stacking energy: -132.682 Base-Backbone interact. energy: -0.793 local terms energy: -117.437127 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -507.780730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.780730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.618305 (E_RNA) where: Base-Base interactions energy: -373.278 where: short stacking energy: -140.577 Base-Backbone interact. energy: -0.761 local terms energy: -134.579616 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -38.805 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: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -604.303194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.303194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.404432 (E_RNA) where: Base-Base interactions energy: -441.432 where: short stacking energy: -168.332 Base-Backbone interact. energy: -0.006 local terms energy: -162.966885 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -49.741 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: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -605.552765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.552765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.723628 (E_RNA) where: Base-Base interactions energy: -442.854 where: short stacking energy: -169.215 Base-Backbone interact. energy: -0.001 local terms energy: -163.039225 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -52.139 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -603.770468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.770468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.009365 (E_RNA) where: Base-Base interactions energy: -439.796 where: short stacking energy: -171.538 Base-Backbone interact. energy: -0.001 local terms energy: -164.211698 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -51.698 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: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -589.872788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.872788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.214104 (E_RNA) where: Base-Base interactions energy: -435.279 where: short stacking energy: -169.252 Base-Backbone interact. energy: -0.003 local terms energy: -157.764843 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.833 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -588.536569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.536569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.904898 (E_RNA) where: Base-Base interactions energy: -435.068 where: short stacking energy: -173.662 Base-Backbone interact. energy: -0.005 local terms energy: -153.832557 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -586.062116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.062116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.212061 (E_RNA) where: Base-Base interactions energy: -424.779 where: short stacking energy: -166.289 Base-Backbone interact. energy: -0.001 local terms energy: -161.432341 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -555.434744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.434744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.071606 (E_RNA) where: Base-Base interactions energy: -416.510 where: short stacking energy: -158.917 Base-Backbone interact. energy: -0.008 local terms energy: -139.552763 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -548.036783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.036783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.310648 (E_RNA) where: Base-Base interactions energy: -410.038 where: short stacking energy: -157.153 Base-Backbone interact. energy: -0.157 local terms energy: -138.115495 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -519.364778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.364778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.302004 (E_RNA) where: Base-Base interactions energy: -378.098 where: short stacking energy: -140.149 Base-Backbone interact. energy: 0.380 local terms energy: -142.583669 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -501.651611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.651611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.394820 (E_RNA) where: Base-Base interactions energy: -378.241 where: short stacking energy: -144.974 Base-Backbone interact. energy: 2.138 local terms energy: -126.292101 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -40.585 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: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -606.488690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.488690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.619600 (E_RNA) where: Base-Base interactions energy: -450.091 where: short stacking energy: -172.806 Base-Backbone interact. energy: -0.043 local terms energy: -156.486115 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -51.706 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: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -594.389627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.389627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.680804 (E_RNA) where: Base-Base interactions energy: -438.769 where: short stacking energy: -170.903 Base-Backbone interact. energy: -0.000 local terms energy: -157.321872 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -607.247817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.247817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.819666 (E_RNA) where: Base-Base interactions energy: -440.986 where: short stacking energy: -171.917 Base-Backbone interact. energy: -0.008 local terms energy: -166.825049 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -53.396 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: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -588.126209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.126209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.638538 (E_RNA) where: Base-Base interactions energy: -433.099 where: short stacking energy: -171.129 Base-Backbone interact. energy: -0.576 local terms energy: -154.963740 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -574.268197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.268197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.799530 (E_RNA) where: Base-Base interactions energy: -429.143 where: short stacking energy: -166.127 Base-Backbone interact. energy: -0.044 local terms energy: -145.612318 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -49.588 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: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -573.011065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.011065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.283842 (E_RNA) where: Base-Base interactions energy: -424.124 where: short stacking energy: -164.809 Base-Backbone interact. energy: -0.001 local terms energy: -149.158078 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -48.923 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: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -566.547610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.547610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.661924 (E_RNA) where: Base-Base interactions energy: -419.660 where: short stacking energy: -157.326 Base-Backbone interact. energy: -0.212 local terms energy: -146.790250 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -49.342 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: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -549.858234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.858234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.404417 (E_RNA) where: Base-Base interactions energy: -419.647 where: short stacking energy: -161.845 Base-Backbone interact. energy: -0.015 local terms energy: -130.742296 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -505.635186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.635186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.213287 (E_RNA) where: Base-Base interactions energy: -381.127 where: short stacking energy: -135.091 Base-Backbone interact. energy: 2.966 local terms energy: -128.052707 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -36.234 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: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -502.389281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.389281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.734370 (E_RNA) where: Base-Base interactions energy: -373.802 where: short stacking energy: -135.968 Base-Backbone interact. energy: 0.871 local terms energy: -130.802840 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 1.345 (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: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -605.134061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.134061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.591634 (E_RNA) where: Base-Base interactions energy: -438.933 where: short stacking energy: -172.445 Base-Backbone interact. energy: -0.000 local terms energy: -166.658336 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -606.056910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.056910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.114424 (E_RNA) where: Base-Base interactions energy: -440.491 where: short stacking energy: -169.493 Base-Backbone interact. energy: -0.282 local terms energy: -165.972159 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -598.143496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.143496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.221976 (E_RNA) where: Base-Base interactions energy: -445.616 where: short stacking energy: -176.744 Base-Backbone interact. energy: -0.010 local terms energy: -152.796248 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -591.460831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.460831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.911772 (E_RNA) where: Base-Base interactions energy: -434.435 where: short stacking energy: -172.072 Base-Backbone interact. energy: -0.001 local terms energy: -157.632518 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.451 (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: 253 Temperature: 1.100000 Total energy: -586.870014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.870014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.048366 (E_RNA) where: Base-Base interactions energy: -427.462 where: short stacking energy: -161.665 Base-Backbone interact. energy: -0.001 local terms energy: -159.585377 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -46.062 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -574.619748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.619748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.836635 (E_RNA) where: Base-Base interactions energy: -425.245 where: short stacking energy: -163.585 Base-Backbone interact. energy: -0.001 local terms energy: -149.589750 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -48.478 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: 253 Temperature: 1.200000 Total energy: -570.045334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.045334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.108686 (E_RNA) where: Base-Base interactions energy: -413.840 where: short stacking energy: -155.915 Base-Backbone interact. energy: -0.002 local terms energy: -156.267035 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -50.176 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: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -521.886131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.886131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.986687 (E_RNA) where: Base-Base interactions energy: -391.758 where: short stacking energy: -147.672 Base-Backbone interact. energy: 0.227 local terms energy: -132.455949 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -546.211765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.211765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.580470 (E_RNA) where: Base-Base interactions energy: -403.256 where: short stacking energy: -160.237 Base-Backbone interact. energy: -0.005 local terms energy: -143.319900 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -48.540 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: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -506.756299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.756299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.299428 (E_RNA) where: Base-Base interactions energy: -372.478 where: short stacking energy: -134.068 Base-Backbone interact. energy: -0.834 local terms energy: -133.987512 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -603.239599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.239599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.327685 (E_RNA) where: Base-Base interactions energy: -443.349 where: short stacking energy: -167.239 Base-Backbone interact. energy: -0.046 local terms energy: -162.211387 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.279 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -597.342500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.342500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.657577 (E_RNA) where: Base-Base interactions energy: -443.662 where: short stacking energy: -169.823 Base-Backbone interact. energy: -0.286 local terms energy: -153.708988 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -586.008080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.008080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.110195 (E_RNA) where: Base-Base interactions energy: -424.765 where: short stacking energy: -163.135 Base-Backbone interact. energy: -0.003 local terms energy: -161.341766 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -48.112 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: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -599.917889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.917889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.563626 (E_RNA) where: Base-Base interactions energy: -433.810 where: short stacking energy: -172.225 Base-Backbone interact. energy: -0.213 local terms energy: -166.540848 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -580.464408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.464408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.930974 (E_RNA) where: Base-Base interactions energy: -432.174 where: short stacking energy: -167.335 Base-Backbone interact. energy: -0.580 local terms energy: -148.177264 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -49.056 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: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -581.338529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.338529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.533932 (E_RNA) where: Base-Base interactions energy: -427.850 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.003 local terms energy: -153.680286 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -539.915287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.915287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.195335 (E_RNA) where: Base-Base interactions energy: -399.620 where: short stacking energy: -149.031 Base-Backbone interact. energy: 2.396 local terms energy: -142.971076 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -562.000859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.000859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.582254 (E_RNA) where: Base-Base interactions energy: -409.370 where: short stacking energy: -158.830 Base-Backbone interact. energy: -0.002 local terms energy: -153.211052 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -48.240 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: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -560.957440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.957440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.481171 (E_RNA) where: Base-Base interactions energy: -429.311 where: short stacking energy: -166.229 Base-Backbone interact. energy: -0.002 local terms energy: -132.168407 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -491.444033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.444033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.228674 (E_RNA) where: Base-Base interactions energy: -365.681 where: short stacking energy: -134.064 Base-Backbone interact. energy: 3.232 local terms energy: -129.779275 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -34.006 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -603.629962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.629962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.656532 (E_RNA) where: Base-Base interactions energy: -440.411 where: short stacking energy: -168.453 Base-Backbone interact. energy: -0.001 local terms energy: -163.821151 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -605.814273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.814273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.878042 (E_RNA) where: Base-Base interactions energy: -434.286 where: short stacking energy: -170.325 Base-Backbone interact. energy: -0.211 local terms energy: -171.395052 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -52.572 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -597.235066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.235066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.538434 (E_RNA) where: Base-Base interactions energy: -433.469 where: short stacking energy: -166.943 Base-Backbone interact. energy: -0.282 local terms energy: -163.786893 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -51.361 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: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -595.030371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.030371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.584431 (E_RNA) where: Base-Base interactions energy: -435.403 where: short stacking energy: -170.479 Base-Backbone interact. energy: -0.288 local terms energy: -159.893604 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -576.628916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.628916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.175938 (E_RNA) where: Base-Base interactions energy: -432.158 where: short stacking energy: -166.512 Base-Backbone interact. energy: -0.001 local terms energy: -145.017004 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -576.790039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.790039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.012053 (E_RNA) where: Base-Base interactions energy: -412.099 where: short stacking energy: -158.900 Base-Backbone interact. energy: -0.723 local terms energy: -164.190031 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -535.631606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.631606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.134989 (E_RNA) where: Base-Base interactions energy: -407.864 where: short stacking energy: -149.012 Base-Backbone interact. energy: 0.888 local terms energy: -129.159135 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -39.390 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: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -561.773939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.773939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.126131 (E_RNA) where: Base-Base interactions energy: -419.591 where: short stacking energy: -159.741 Base-Backbone interact. energy: -0.001 local terms energy: -142.798419 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -548.815257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.815257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.040881 (E_RNA) where: Base-Base interactions energy: -414.681 where: short stacking energy: -156.297 Base-Backbone interact. energy: -0.004 local terms energy: -134.355741 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -484.081429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.081429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.111379 (E_RNA) where: Base-Base interactions energy: -364.347 where: short stacking energy: -130.882 Base-Backbone interact. energy: 1.679 local terms energy: -122.442566 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -601.851170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.851170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.898716 (E_RNA) where: Base-Base interactions energy: -438.807 where: short stacking energy: -168.767 Base-Backbone interact. energy: -0.165 local terms energy: -162.926801 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -51.389 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: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -606.527094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.527094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.586083 (E_RNA) where: Base-Base interactions energy: -443.950 where: short stacking energy: -173.068 Base-Backbone interact. energy: -0.001 local terms energy: -164.037611 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -602.736275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.736275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.124237 (E_RNA) where: Base-Base interactions energy: -433.434 where: short stacking energy: -169.557 Base-Backbone interact. energy: -0.190 local terms energy: -169.500113 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -589.209068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.209068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.559946 (E_RNA) where: Base-Base interactions energy: -435.258 where: short stacking energy: -170.584 Base-Backbone interact. energy: -0.004 local terms energy: -154.409591 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -584.868253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.868253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.121160 (E_RNA) where: Base-Base interactions energy: -436.279 where: short stacking energy: -164.395 Base-Backbone interact. energy: -0.631 local terms energy: -148.210532 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -575.977247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.977247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.287663 (E_RNA) where: Base-Base interactions energy: -431.222 where: short stacking energy: -165.892 Base-Backbone interact. energy: -0.048 local terms energy: -145.018060 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -50.113 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: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -566.776443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.776443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.269248 (E_RNA) where: Base-Base interactions energy: -411.610 where: short stacking energy: -164.021 Base-Backbone interact. energy: -0.002 local terms energy: -155.657799 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -517.735619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.735619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.491348 (E_RNA) where: Base-Base interactions energy: -398.188 where: short stacking energy: -157.011 Base-Backbone interact. energy: 3.206 local terms energy: -123.509400 where: bonds (distance) C4'-P energy: -12.561 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -545.286975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.286975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.063745 (E_RNA) where: Base-Base interactions energy: -406.030 where: short stacking energy: -155.620 Base-Backbone interact. energy: -0.029 local terms energy: -140.005283 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -475.688552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.688552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.066213 (E_RNA) where: Base-Base interactions energy: -351.094 where: short stacking energy: -141.415 Base-Backbone interact. energy: 5.085 local terms energy: -134.056344 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -609.449481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.449481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.788443 (E_RNA) where: Base-Base interactions energy: -444.838 where: short stacking energy: -175.130 Base-Backbone interact. energy: -0.000 local terms energy: -164.949567 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -52.020 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: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -595.771508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.771508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.203001 (E_RNA) where: Base-Base interactions energy: -433.707 where: short stacking energy: -164.229 Base-Backbone interact. energy: -0.003 local terms energy: -167.389543 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.896 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -598.890309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.890309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.444061 (E_RNA) where: Base-Base interactions energy: -433.297 where: short stacking energy: -168.821 Base-Backbone interact. energy: -0.000 local terms energy: -166.146685 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -51.705 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: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -591.754916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.754916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.907914 (E_RNA) where: Base-Base interactions energy: -430.142 where: short stacking energy: -168.402 Base-Backbone interact. energy: -0.001 local terms energy: -161.765410 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -584.592796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.592796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.809599 (E_RNA) where: Base-Base interactions energy: -441.161 where: short stacking energy: -167.552 Base-Backbone interact. energy: -0.043 local terms energy: -143.605925 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -587.758026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.758026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.019942 (E_RNA) where: Base-Base interactions energy: -427.277 where: short stacking energy: -164.489 Base-Backbone interact. energy: -0.163 local terms energy: -160.580747 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -568.138059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.138059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.652233 (E_RNA) where: Base-Base interactions energy: -413.905 where: short stacking energy: -160.497 Base-Backbone interact. energy: -0.004 local terms energy: -154.742988 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -47.371 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: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -560.403786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.403786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.654384 (E_RNA) where: Base-Base interactions energy: -416.301 where: short stacking energy: -163.831 Base-Backbone interact. energy: -0.002 local terms energy: -144.351806 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -522.175456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.175456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.879773 (E_RNA) where: Base-Base interactions energy: -388.655 where: short stacking energy: -145.862 Base-Backbone interact. energy: 0.185 local terms energy: -134.409916 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -495.923286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.923286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.709236 (E_RNA) where: Base-Base interactions energy: -355.803 where: short stacking energy: -128.767 Base-Backbone interact. energy: 1.580 local terms energy: -143.486738 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -607.330526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.330526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.400244 (E_RNA) where: Base-Base interactions energy: -452.751 where: short stacking energy: -174.125 Base-Backbone interact. energy: -0.001 local terms energy: -154.648655 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -603.244668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.244668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.449500 (E_RNA) where: Base-Base interactions energy: -436.347 where: short stacking energy: -170.299 Base-Backbone interact. energy: -0.000 local terms energy: -167.101724 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -593.641234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.641234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.020106 (E_RNA) where: Base-Base interactions energy: -435.247 where: short stacking energy: -168.411 Base-Backbone interact. energy: -0.001 local terms energy: -158.772541 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -49.141 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: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -599.290740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.290740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.522401 (E_RNA) where: Base-Base interactions energy: -438.842 where: short stacking energy: -172.240 Base-Backbone interact. energy: -0.000 local terms energy: -160.680302 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -596.858052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.858052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.930476 (E_RNA) where: Base-Base interactions energy: -440.880 where: short stacking energy: -171.575 Base-Backbone interact. energy: -0.001 local terms energy: -156.049403 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -573.061436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.061436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.455757 (E_RNA) where: Base-Base interactions energy: -416.144 where: short stacking energy: -159.574 Base-Backbone interact. energy: -0.008 local terms energy: -158.003094 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -562.984162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.984162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.269917 (E_RNA) where: Base-Base interactions energy: -419.510 where: short stacking energy: -157.735 Base-Backbone interact. energy: -0.000 local terms energy: -143.759378 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -49.232 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: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -564.801160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.801160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.242941 (E_RNA) where: Base-Base interactions energy: -412.822 where: short stacking energy: -163.239 Base-Backbone interact. energy: -0.002 local terms energy: -152.418684 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -508.505840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.505840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.235229 (E_RNA) where: Base-Base interactions energy: -376.785 where: short stacking energy: -142.323 Base-Backbone interact. energy: 1.220 local terms energy: -134.670281 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -36.296 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: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -482.294936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.294936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.370965 (E_RNA) where: Base-Base interactions energy: -358.746 where: short stacking energy: -145.303 Base-Backbone interact. energy: 2.370 local terms energy: -127.995510 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -615.539724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.539724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.745287 (E_RNA) where: Base-Base interactions energy: -455.717 where: short stacking energy: -176.479 Base-Backbone interact. energy: -0.217 local terms energy: -159.811547 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -605.181222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.181222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.388262 (E_RNA) where: Base-Base interactions energy: -436.678 where: short stacking energy: -170.305 Base-Backbone interact. energy: -0.002 local terms energy: -168.708200 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -51.816 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: 259 Temperature: 1.000000 Total energy: -600.959847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.959847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.168560 (E_RNA) where: Base-Base interactions energy: -439.798 where: short stacking energy: -167.417 Base-Backbone interact. energy: -0.004 local terms energy: -161.366429 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -595.981136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.981136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.106846 (E_RNA) where: Base-Base interactions energy: -438.812 where: short stacking energy: -165.156 Base-Backbone interact. energy: -0.015 local terms energy: -157.279187 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -52.373 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -590.174246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.174246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.395857 (E_RNA) where: Base-Base interactions energy: -428.454 where: short stacking energy: -167.429 Base-Backbone interact. energy: -0.001 local terms energy: -161.940252 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -574.570665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.570665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.875542 (E_RNA) where: Base-Base interactions energy: -425.454 where: short stacking energy: -164.209 Base-Backbone interact. energy: -0.001 local terms energy: -149.421035 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -567.003990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.003990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.245261 (E_RNA) where: Base-Base interactions energy: -421.160 where: short stacking energy: -161.654 Base-Backbone interact. energy: -0.001 local terms energy: -147.067850 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -557.853960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.853960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.240206 (E_RNA) where: Base-Base interactions energy: -420.691 where: short stacking energy: -162.665 Base-Backbone interact. energy: -0.041 local terms energy: -137.507436 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -513.891365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.891365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.966206 (E_RNA) where: Base-Base interactions energy: -387.854 where: short stacking energy: -141.987 Base-Backbone interact. energy: -0.596 local terms energy: -126.516485 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -40.936 Dist. restrs. and SS energy: 1.075 (S_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: 259 Temperature: 1.350000 Total energy: -496.153188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.153188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.722555 (E_RNA) where: Base-Base interactions energy: -370.539 where: short stacking energy: -134.298 Base-Backbone interact. energy: -0.738 local terms energy: -125.445652 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -39.843 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: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -611.294669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.294669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.495790 (E_RNA) where: Base-Base interactions energy: -441.989 where: short stacking energy: -171.235 Base-Backbone interact. energy: -0.001 local terms energy: -169.546627 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -605.681313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.681313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.753892 (E_RNA) where: Base-Base interactions energy: -439.246 where: short stacking energy: -169.733 Base-Backbone interact. energy: -0.001 local terms energy: -166.717492 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -597.444816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.444816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.967258 (E_RNA) where: Base-Base interactions energy: -430.801 where: short stacking energy: -172.472 Base-Backbone interact. energy: -0.002 local terms energy: -167.163395 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -52.221 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -595.240964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.240964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.594078 (E_RNA) where: Base-Base interactions energy: -438.604 where: short stacking energy: -171.075 Base-Backbone interact. energy: -0.290 local terms energy: -156.700407 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -583.909025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.909025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.098465 (E_RNA) where: Base-Base interactions energy: -425.672 where: short stacking energy: -161.890 Base-Backbone interact. energy: -0.000 local terms energy: -158.426184 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -50.048 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: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -578.266941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.266941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.782866 (E_RNA) where: Base-Base interactions energy: -428.944 where: short stacking energy: -168.722 Base-Backbone interact. energy: -0.122 local terms energy: -149.716032 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -573.342480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.342480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.571722 (E_RNA) where: Base-Base interactions energy: -431.362 where: short stacking energy: -164.273 Base-Backbone interact. energy: -0.000 local terms energy: -143.388370 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -562.884658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.884658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.066142 (E_RNA) where: Base-Base interactions energy: -419.930 where: short stacking energy: -163.361 Base-Backbone interact. energy: -0.004 local terms energy: -143.131884 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -49.542 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: 9, replica: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -486.401681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.401681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.431617 (E_RNA) where: Base-Base interactions energy: -362.486 where: short stacking energy: -135.013 Base-Backbone interact. energy: -0.057 local terms energy: -126.888648 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -36.657 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -485.884492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.884492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.580076 (E_RNA) where: Base-Base interactions energy: -367.040 where: short stacking energy: -136.820 Base-Backbone interact. energy: 1.712 local terms energy: -122.251992 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -604.360986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.360986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.472584 (E_RNA) where: Base-Base interactions energy: -441.248 where: short stacking energy: -169.490 Base-Backbone interact. energy: -0.002 local terms energy: -164.155478 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -604.767540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.767540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.064922 (E_RNA) where: Base-Base interactions energy: -439.089 where: short stacking energy: -172.904 Base-Backbone interact. energy: -0.001 local terms energy: -165.975415 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -596.118761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.118761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.403700 (E_RNA) where: Base-Base interactions energy: -433.252 where: short stacking energy: -167.772 Base-Backbone interact. energy: -0.002 local terms energy: -163.149294 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -588.439963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.439963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.626572 (E_RNA) where: Base-Base interactions energy: -430.816 where: short stacking energy: -168.441 Base-Backbone interact. energy: -0.005 local terms energy: -157.805737 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -51.067 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: 261 Temperature: 1.100000 Total energy: -595.269655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.269655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.337356 (E_RNA) where: Base-Base interactions energy: -437.026 where: short stacking energy: -167.566 Base-Backbone interact. energy: -0.001 local terms energy: -158.310997 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -577.856908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.856908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.933758 (E_RNA) where: Base-Base interactions energy: -426.591 where: short stacking energy: -167.868 Base-Backbone interact. energy: -0.004 local terms energy: -151.338516 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -50.738 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: 261 Temperature: 1.200000 Total energy: -561.235170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.235170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.636005 (E_RNA) where: Base-Base interactions energy: -410.193 where: short stacking energy: -156.851 Base-Backbone interact. energy: -0.004 local terms energy: -151.440377 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -566.422177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.422177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.681202 (E_RNA) where: Base-Base interactions energy: -427.303 where: short stacking energy: -163.117 Base-Backbone interact. energy: -0.003 local terms energy: -139.374910 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -47.952 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: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -473.436603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.436603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.511567 (E_RNA) where: Base-Base interactions energy: -357.224 where: short stacking energy: -143.391 Base-Backbone interact. energy: -0.536 local terms energy: -119.751764 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -39.575 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -484.219419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.219419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.608378 (E_RNA) where: Base-Base interactions energy: -355.379 where: short stacking energy: -126.228 Base-Backbone interact. energy: 0.725 local terms energy: -133.954363 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 4.389 (S_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: 262 Temperature: 0.900000 Total energy: -614.623643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.623643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.862731 (E_RNA) where: Base-Base interactions energy: -447.650 where: short stacking energy: -173.396 Base-Backbone interact. energy: -0.027 local terms energy: -167.185557 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -51.138 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: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -598.578566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.578566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.354366 (E_RNA) where: Base-Base interactions energy: -435.996 where: short stacking energy: -167.164 Base-Backbone interact. energy: -0.002 local terms energy: -163.355810 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -51.663 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: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -593.466939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.466939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.587645 (E_RNA) where: Base-Base interactions energy: -434.604 where: short stacking energy: -165.583 Base-Backbone interact. energy: -0.000 local terms energy: -158.983380 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -47.747 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: 262 Temperature: 1.050000 Total energy: -580.222133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.222133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.394779 (E_RNA) where: Base-Base interactions energy: -430.319 where: short stacking energy: -164.367 Base-Backbone interact. energy: -0.003 local terms energy: -150.072590 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -597.454150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.454150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.769331 (E_RNA) where: Base-Base interactions energy: -435.261 where: short stacking energy: -171.182 Base-Backbone interact. energy: -0.194 local terms energy: -162.314368 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -49.799 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: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -579.971696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.971696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.110229 (E_RNA) where: Base-Base interactions energy: -423.502 where: short stacking energy: -163.218 Base-Backbone interact. energy: -0.003 local terms energy: -156.605622 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -572.258497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.258497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.430588 (E_RNA) where: Base-Base interactions energy: -412.304 where: short stacking energy: -154.849 Base-Backbone interact. energy: 1.430 local terms energy: -161.556375 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -50.359 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: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -557.379240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.379240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.553806 (E_RNA) where: Base-Base interactions energy: -421.125 where: short stacking energy: -161.648 Base-Backbone interact. energy: -0.003 local terms energy: -136.425826 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -46.459 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: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -506.453728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.453728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.516275 (E_RNA) where: Base-Base interactions energy: -375.107 where: short stacking energy: -142.325 Base-Backbone interact. energy: -0.514 local terms energy: -131.895713 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -39.229 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -477.969470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.969470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.805579 (E_RNA) where: Base-Base interactions energy: -370.756 where: short stacking energy: -142.284 Base-Backbone interact. energy: 0.151 local terms energy: -108.201510 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -7.537 tors. eta vs tors. theta energy: -38.768 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: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -612.272954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.272954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.425961 (E_RNA) where: Base-Base interactions energy: -446.063 where: short stacking energy: -174.185 Base-Backbone interact. energy: -0.000 local terms energy: -166.362554 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -50.328 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: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -600.956621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.956621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.243096 (E_RNA) where: Base-Base interactions energy: -437.654 where: short stacking energy: -172.636 Base-Backbone interact. energy: -0.000 local terms energy: -163.617136 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -36.912 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -596.708703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.708703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.872726 (E_RNA) where: Base-Base interactions energy: -440.285 where: short stacking energy: -171.453 Base-Backbone interact. energy: -0.003 local terms energy: -156.584428 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -593.394089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.394089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.642327 (E_RNA) where: Base-Base interactions energy: -435.002 where: short stacking energy: -172.256 Base-Backbone interact. energy: -0.042 local terms energy: -158.597830 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -571.575986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.575986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.705257 (E_RNA) where: Base-Base interactions energy: -418.350 where: short stacking energy: -163.907 Base-Backbone interact. energy: -0.007 local terms energy: -153.348818 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -50.208 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: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -574.776668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.776668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.268904 (E_RNA) where: Base-Base interactions energy: -427.672 where: short stacking energy: -164.820 Base-Backbone interact. energy: -0.001 local terms energy: -147.595898 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -574.328667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.328667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.845098 (E_RNA) where: Base-Base interactions energy: -423.806 where: short stacking energy: -162.723 Base-Backbone interact. energy: -0.128 local terms energy: -150.911489 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -548.838311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.838311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.415570 (E_RNA) where: Base-Base interactions energy: -414.207 where: short stacking energy: -160.954 Base-Backbone interact. energy: -0.417 local terms energy: -134.792505 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -47.177 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: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -498.992003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.992003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.129482 (E_RNA) where: Base-Base interactions energy: -374.918 where: short stacking energy: -135.152 Base-Backbone interact. energy: -0.352 local terms energy: -124.860225 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -485.676274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.676274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.591772 (E_RNA) where: Base-Base interactions energy: -359.810 where: short stacking energy: -134.679 Base-Backbone interact. energy: 0.367 local terms energy: -127.148664 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 0.915 (S_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: 264 Temperature: 0.900000 Total energy: -604.146426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.146426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.267477 (E_RNA) where: Base-Base interactions energy: -441.253 where: short stacking energy: -170.543 Base-Backbone interact. energy: -0.001 local terms energy: -163.013272 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -599.730899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.730899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.024042 (E_RNA) where: Base-Base interactions energy: -434.377 where: short stacking energy: -166.278 Base-Backbone interact. energy: -0.041 local terms energy: -165.605447 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -598.732291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.732291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.939986 (E_RNA) where: Base-Base interactions energy: -441.263 where: short stacking energy: -174.020 Base-Backbone interact. energy: -0.001 local terms energy: -157.675849 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -49.455 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: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -597.629286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.629286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.832167 (E_RNA) where: Base-Base interactions energy: -429.620 where: short stacking energy: -166.581 Base-Backbone interact. energy: -0.002 local terms energy: -168.210511 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -52.649 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: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -575.772723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.772723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.340243 (E_RNA) where: Base-Base interactions energy: -431.169 where: short stacking energy: -170.209 Base-Backbone interact. energy: -0.002 local terms energy: -145.169593 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -50.861 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: 6, replica: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -575.871559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.871559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.097950 (E_RNA) where: Base-Base interactions energy: -418.104 where: short stacking energy: -160.023 Base-Backbone interact. energy: -0.006 local terms energy: -157.988574 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -48.217 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: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -563.224871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.224871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.051881 (E_RNA) where: Base-Base interactions energy: -412.739 where: short stacking energy: -160.635 Base-Backbone interact. energy: -0.002 local terms energy: -151.311231 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -559.187322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.187322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.375958 (E_RNA) where: Base-Base interactions energy: -419.085 where: short stacking energy: -164.155 Base-Backbone interact. energy: -0.135 local terms energy: -140.155959 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -521.266199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.266199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.020734 (E_RNA) where: Base-Base interactions energy: -389.725 where: short stacking energy: -143.371 Base-Backbone interact. energy: 1.285 local terms energy: -133.580176 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -40.804 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: 10, replica: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -462.301297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.301297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.073924 (E_RNA) where: Base-Base interactions energy: -347.800 where: short stacking energy: -138.140 Base-Backbone interact. energy: -0.362 local terms energy: -115.912021 where: bonds (distance) C4'-P energy: -12.475 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -605.167247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.167247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.245999 (E_RNA) where: Base-Base interactions energy: -442.429 where: short stacking energy: -169.023 Base-Backbone interact. energy: -0.001 local terms energy: -162.816151 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -50.462 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: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -598.771404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.771404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.073561 (E_RNA) where: Base-Base interactions energy: -427.411 where: short stacking energy: -165.291 Base-Backbone interact. energy: -0.123 local terms energy: -171.539250 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -603.927714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.927714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.092284 (E_RNA) where: Base-Base interactions energy: -439.129 where: short stacking energy: -169.777 Base-Backbone interact. energy: -0.000 local terms energy: -164.962960 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -50.156 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: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -590.565986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.565986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.114785 (E_RNA) where: Base-Base interactions energy: -440.099 where: short stacking energy: -173.391 Base-Backbone interact. energy: -0.001 local terms energy: -151.014728 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -50.542 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: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -583.330357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.330357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.548194 (E_RNA) where: Base-Base interactions energy: -422.735 where: short stacking energy: -162.369 Base-Backbone interact. energy: -0.029 local terms energy: -160.784231 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -576.850112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.850112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.037569 (E_RNA) where: Base-Base interactions energy: -427.747 where: short stacking energy: -161.507 Base-Backbone interact. energy: -0.290 local terms energy: -149.000528 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -15.385 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: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -570.776338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.776338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.075968 (E_RNA) where: Base-Base interactions energy: -415.812 where: short stacking energy: -155.256 Base-Backbone interact. energy: -0.005 local terms energy: -155.259497 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -571.214096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.214096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.458883 (E_RNA) where: Base-Base interactions energy: -417.054 where: short stacking energy: -159.245 Base-Backbone interact. energy: -0.786 local terms energy: -153.618541 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -505.631613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.631613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.148387 (E_RNA) where: Base-Base interactions energy: -381.305 where: short stacking energy: -139.233 Base-Backbone interact. energy: -0.474 local terms energy: -124.369547 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -10.253 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -503.941844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.941844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.773770 (E_RNA) where: Base-Base interactions energy: -367.343 where: short stacking energy: -145.634 Base-Backbone interact. energy: 2.978 local terms energy: -140.408785 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -40.454 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: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -612.405783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.405783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.752664 (E_RNA) where: Base-Base interactions energy: -445.960 where: short stacking energy: -174.939 Base-Backbone interact. energy: -0.006 local terms energy: -166.786415 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -51.002 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: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -605.264697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.264697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.823379 (E_RNA) where: Base-Base interactions energy: -443.820 where: short stacking energy: -173.488 Base-Backbone interact. energy: -0.001 local terms energy: -162.002245 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -50.584 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: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -593.564310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.564310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.753713 (E_RNA) where: Base-Base interactions energy: -431.147 where: short stacking energy: -170.244 Base-Backbone interact. energy: -0.000 local terms energy: -162.606060 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -600.206141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.206141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.508588 (E_RNA) where: Base-Base interactions energy: -442.716 where: short stacking energy: -174.865 Base-Backbone interact. energy: -0.003 local terms energy: -158.592449 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -585.677596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.677596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.027628 (E_RNA) where: Base-Base interactions energy: -428.328 where: short stacking energy: -166.710 Base-Backbone interact. energy: -0.282 local terms energy: -157.417167 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -564.436056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.436056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.919479 (E_RNA) where: Base-Base interactions energy: -415.078 where: short stacking energy: -155.624 Base-Backbone interact. energy: 1.511 local terms energy: -151.352406 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -566.655377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.655377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.337719 (E_RNA) where: Base-Base interactions energy: -413.050 where: short stacking energy: -162.350 Base-Backbone interact. energy: -0.005 local terms energy: -154.283085 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -51.983 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: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -558.845708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.845708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.269503 (E_RNA) where: Base-Base interactions energy: -420.331 where: short stacking energy: -161.693 Base-Backbone interact. energy: -0.001 local terms energy: -138.938112 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -45.023 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: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -499.010588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.010588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.959648 (E_RNA) where: Base-Base interactions energy: -365.705 where: short stacking energy: -139.388 Base-Backbone interact. energy: -0.056 local terms energy: -134.199384 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -494.215385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.215385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.219486 (E_RNA) where: Base-Base interactions energy: -367.415 where: short stacking energy: -136.970 Base-Backbone interact. energy: 0.312 local terms energy: -130.116636 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -41.386 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -610.167540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.167540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.349887 (E_RNA) where: Base-Base interactions energy: -438.744 where: short stacking energy: -171.135 Base-Backbone interact. energy: -0.001 local terms energy: -172.896803 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -52.970 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -596.946392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.946392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.177393 (E_RNA) where: Base-Base interactions energy: -436.447 where: short stacking energy: -168.569 Base-Backbone interact. energy: -0.004 local terms energy: -160.725645 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -600.378771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.378771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.592394 (E_RNA) where: Base-Base interactions energy: -435.287 where: short stacking energy: -167.331 Base-Backbone interact. energy: -0.008 local terms energy: -165.297134 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -50.935 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: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -599.119955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.119955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.841598 (E_RNA) where: Base-Base interactions energy: -430.534 where: short stacking energy: -166.650 Base-Backbone interact. energy: -0.136 local terms energy: -169.171821 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -50.428 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: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -584.315662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.315662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.627272 (E_RNA) where: Base-Base interactions energy: -433.666 where: short stacking energy: -172.372 Base-Backbone interact. energy: -0.002 local terms energy: -151.130148 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -566.869661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.869661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.362934 (E_RNA) where: Base-Base interactions energy: -422.046 where: short stacking energy: -163.573 Base-Backbone interact. energy: -0.191 local terms energy: -145.125307 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -573.247240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.247240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.778499 (E_RNA) where: Base-Base interactions energy: -415.277 where: short stacking energy: -164.091 Base-Backbone interact. energy: 0.751 local terms energy: -159.252073 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -50.653 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: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -554.404464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.404464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.609973 (E_RNA) where: Base-Base interactions energy: -412.981 where: short stacking energy: -157.188 Base-Backbone interact. energy: -0.282 local terms energy: -141.346838 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -48.513 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: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -488.390729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.390729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.933068 (E_RNA) where: Base-Base interactions energy: -362.062 where: short stacking energy: -133.473 Base-Backbone interact. energy: 1.351 local terms energy: -128.221813 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -37.414 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -503.642746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.642746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.735760 (E_RNA) where: Base-Base interactions energy: -372.383 where: short stacking energy: -149.216 Base-Backbone interact. energy: -0.923 local terms energy: -131.430077 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -40.848 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -613.882686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.882686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.956761 (E_RNA) where: Base-Base interactions energy: -445.541 where: short stacking energy: -175.546 Base-Backbone interact. energy: -0.001 local terms energy: -170.070444 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -593.954777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.954777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.038489 (E_RNA) where: Base-Base interactions energy: -437.500 where: short stacking energy: -168.442 Base-Backbone interact. energy: -0.001 local terms energy: -156.537467 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -603.688639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.688639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.891502 (E_RNA) where: Base-Base interactions energy: -433.410 where: short stacking energy: -169.421 Base-Backbone interact. energy: -0.289 local terms energy: -170.192566 where: bonds (distance) C4'-P energy: -33.698 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -52.187 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -595.259655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.259655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.599959 (E_RNA) where: Base-Base interactions energy: -433.997 where: short stacking energy: -172.688 Base-Backbone interact. energy: -0.002 local terms energy: -161.600723 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -50.442 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: 268 Temperature: 1.100000 Total energy: -573.606201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.606201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.877557 (E_RNA) where: Base-Base interactions energy: -427.184 where: short stacking energy: -169.091 Base-Backbone interact. energy: -0.241 local terms energy: -146.452939 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -47.832 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: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -577.872598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.872598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.909173 (E_RNA) where: Base-Base interactions energy: -427.765 where: short stacking energy: -162.441 Base-Backbone interact. energy: -0.001 local terms energy: -150.143942 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -49.051 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: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -567.558249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.558249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.012006 (E_RNA) where: Base-Base interactions energy: -418.781 where: short stacking energy: -159.137 Base-Backbone interact. energy: -0.001 local terms energy: -149.230305 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -48.879 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: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -571.903714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.903714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.285946 (E_RNA) where: Base-Base interactions energy: -424.087 where: short stacking energy: -157.844 Base-Backbone interact. energy: -0.311 local terms energy: -147.887918 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -50.451 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: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -474.216315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.216315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.063442 (E_RNA) where: Base-Base interactions energy: -367.409 where: short stacking energy: -137.783 Base-Backbone interact. energy: 2.103 local terms energy: -110.757530 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -483.046946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.046946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.638880 (E_RNA) where: Base-Base interactions energy: -378.099 where: short stacking energy: -140.066 Base-Backbone interact. energy: -1.289 local terms energy: -109.250932 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -10.609 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 5.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -612.684061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.684061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.766476 (E_RNA) where: Base-Base interactions energy: -443.457 where: short stacking energy: -171.449 Base-Backbone interact. energy: -0.001 local terms energy: -171.704116 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -53.245 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.395 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -599.153944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.153944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.379714 (E_RNA) where: Base-Base interactions energy: -435.193 where: short stacking energy: -169.617 Base-Backbone interact. energy: -0.009 local terms energy: -164.178138 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -49.477 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: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -587.960515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.960515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.367219 (E_RNA) where: Base-Base interactions energy: -432.770 where: short stacking energy: -169.424 Base-Backbone interact. energy: -0.062 local terms energy: -155.534562 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -47.652 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: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -593.129472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.129472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.266555 (E_RNA) where: Base-Base interactions energy: -442.425 where: short stacking energy: -168.383 Base-Backbone interact. energy: -0.002 local terms energy: -150.838969 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -582.613149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.613149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.038817 (E_RNA) where: Base-Base interactions energy: -435.081 where: short stacking energy: -168.034 Base-Backbone interact. energy: -0.042 local terms energy: -147.915715 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -52.186 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -577.731388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.731388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.099833 (E_RNA) where: Base-Base interactions energy: -424.315 where: short stacking energy: -157.547 Base-Backbone interact. energy: -0.001 local terms energy: -153.783796 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -47.877 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: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -569.350931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.350931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.676233 (E_RNA) where: Base-Base interactions energy: -418.391 where: short stacking energy: -157.418 Base-Backbone interact. energy: -0.001 local terms energy: -151.284175 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -49.460 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: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -570.448520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.448520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.809168 (E_RNA) where: Base-Base interactions energy: -418.716 where: short stacking energy: -162.182 Base-Backbone interact. energy: -0.013 local terms energy: -152.080889 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -480.722422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.722422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.776942 (E_RNA) where: Base-Base interactions energy: -352.995 where: short stacking energy: -131.450 Base-Backbone interact. energy: 0.570 local terms energy: -130.351514 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -501.498429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.498429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.901294 (E_RNA) where: Base-Base interactions energy: -382.194 where: short stacking energy: -143.856 Base-Backbone interact. energy: 4.332 local terms energy: -128.039423 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -12.553 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -37.304 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: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -611.000012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.000012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.149545 (E_RNA) where: Base-Base interactions energy: -441.207 where: short stacking energy: -171.271 Base-Backbone interact. energy: -0.006 local terms energy: -169.936444 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -598.393858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.393858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.654372 (E_RNA) where: Base-Base interactions energy: -436.542 where: short stacking energy: -174.370 Base-Backbone interact. energy: -0.002 local terms energy: -162.111211 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -598.907700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.907700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.474184 (E_RNA) where: Base-Base interactions energy: -438.043 where: short stacking energy: -171.277 Base-Backbone interact. energy: -0.042 local terms energy: -161.389785 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -48.208 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: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -581.823705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.823705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.025208 (E_RNA) where: Base-Base interactions energy: -433.471 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.001 local terms energy: -148.553214 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -47.849 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: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -586.143083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.143083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.163804 (E_RNA) where: Base-Base interactions energy: -423.510 where: short stacking energy: -161.710 Base-Backbone interact. energy: -0.006 local terms energy: -162.647852 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.021 (S_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: 270 Temperature: 1.150000 Total energy: -586.306869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.306869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.524877 (E_RNA) where: Base-Base interactions energy: -424.736 where: short stacking energy: -162.172 Base-Backbone interact. energy: -0.001 local terms energy: -161.787442 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -565.886271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.886271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.122205 (E_RNA) where: Base-Base interactions energy: -415.150 where: short stacking energy: -163.002 Base-Backbone interact. energy: 0.060 local terms energy: -151.032103 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -564.914348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.914348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.238930 (E_RNA) where: Base-Base interactions energy: -421.600 where: short stacking energy: -158.639 Base-Backbone interact. energy: -0.027 local terms energy: -143.611426 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -514.269863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.269863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.194823 (E_RNA) where: Base-Base interactions energy: -383.616 where: short stacking energy: -148.248 Base-Backbone interact. energy: 1.771 local terms energy: -133.349258 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -482.432391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.432391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.022344 (E_RNA) where: Base-Base interactions energy: -351.316 where: short stacking energy: -126.840 Base-Backbone interact. energy: -0.427 local terms energy: -131.278514 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -38.033 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: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -610.583319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.583319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.653392 (E_RNA) where: Base-Base interactions energy: -447.310 where: short stacking energy: -176.394 Base-Backbone interact. energy: -0.001 local terms energy: -163.342089 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -609.532727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.532727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.702287 (E_RNA) where: Base-Base interactions energy: -441.433 where: short stacking energy: -171.069 Base-Backbone interact. energy: -0.123 local terms energy: -168.618725 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -598.379993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.379993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.657841 (E_RNA) where: Base-Base interactions energy: -440.590 where: short stacking energy: -171.286 Base-Backbone interact. energy: -0.007 local terms energy: -158.061095 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -51.995 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -587.137616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.137616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.556805 (E_RNA) where: Base-Base interactions energy: -431.039 where: short stacking energy: -169.822 Base-Backbone interact. energy: -0.002 local terms energy: -156.515221 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -51.028 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: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -580.091259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.091259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.343518 (E_RNA) where: Base-Base interactions energy: -432.904 where: short stacking energy: -166.939 Base-Backbone interact. energy: -0.006 local terms energy: -147.433728 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -48.341 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: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -577.245617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.245617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.917888 (E_RNA) where: Base-Base interactions energy: -414.578 where: short stacking energy: -164.764 Base-Backbone interact. energy: -0.002 local terms energy: -164.442348 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -577.939901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.939901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.115189 (E_RNA) where: Base-Base interactions energy: -429.915 where: short stacking energy: -166.924 Base-Backbone interact. energy: -0.001 local terms energy: -148.199277 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -513.625525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.625525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.444649 (E_RNA) where: Base-Base interactions energy: -377.658 where: short stacking energy: -138.750 Base-Backbone interact. energy: 1.982 local terms energy: -138.769097 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -36.734 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: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -544.640094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.640094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.553968 (E_RNA) where: Base-Base interactions energy: -408.637 where: short stacking energy: -154.853 Base-Backbone interact. energy: -0.006 local terms energy: -136.911880 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -490.978530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.978530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.833304 (E_RNA) where: Base-Base interactions energy: -371.973 where: short stacking energy: -143.085 Base-Backbone interact. energy: -0.355 local terms energy: -121.504609 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -35.289 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -610.983321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.983321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.411502 (E_RNA) where: Base-Base interactions energy: -449.289 where: short stacking energy: -176.541 Base-Backbone interact. energy: -0.165 local terms energy: -162.379801 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -52.094 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -613.540162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.540162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.629504 (E_RNA) where: Base-Base interactions energy: -444.843 where: short stacking energy: -174.083 Base-Backbone interact. energy: -0.001 local terms energy: -168.785575 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -52.538 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: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -589.772739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.772739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.944237 (E_RNA) where: Base-Base interactions energy: -435.848 where: short stacking energy: -167.961 Base-Backbone interact. energy: -0.017 local terms energy: -154.080012 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -50.438 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: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -595.176671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.176671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.413375 (E_RNA) where: Base-Base interactions energy: -435.480 where: short stacking energy: -170.207 Base-Backbone interact. energy: -0.006 local terms energy: -159.926976 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -35.005 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -48.194 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: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -593.673650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.673650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.815428 (E_RNA) where: Base-Base interactions energy: -438.815 where: short stacking energy: -170.126 Base-Backbone interact. energy: -0.000 local terms energy: -156.369800 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -575.939233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.939233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.281816 (E_RNA) where: Base-Base interactions energy: -418.361 where: short stacking energy: -163.050 Base-Backbone interact. energy: -0.002 local terms energy: -158.675056 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -580.384574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.384574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.505504 (E_RNA) where: Base-Base interactions energy: -426.404 where: short stacking energy: -166.194 Base-Backbone interact. energy: -0.043 local terms energy: -154.058598 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -526.370818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.370818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.925939 (E_RNA) where: Base-Base interactions energy: -398.679 where: short stacking energy: -144.924 Base-Backbone interact. energy: -1.410 local terms energy: -126.837323 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -556.694933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.694933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.942150 (E_RNA) where: Base-Base interactions energy: -418.598 where: short stacking energy: -160.394 Base-Backbone interact. energy: -0.414 local terms energy: -137.930929 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -476.139466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.139466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.622982 (E_RNA) where: Base-Base interactions energy: -349.344 where: short stacking energy: -128.011 Base-Backbone interact. energy: 1.853 local terms energy: -131.131852 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -601.280134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.280134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.373256 (E_RNA) where: Base-Base interactions energy: -434.195 where: short stacking energy: -165.084 Base-Backbone interact. energy: -0.010 local terms energy: -167.167489 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -595.392249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.392249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.791117 (E_RNA) where: Base-Base interactions energy: -435.301 where: short stacking energy: -169.840 Base-Backbone interact. energy: -0.001 local terms energy: -160.489351 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -598.138535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.138535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.186348 (E_RNA) where: Base-Base interactions energy: -431.449 where: short stacking energy: -165.384 Base-Backbone interact. energy: -0.000 local terms energy: -166.736699 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -51.358 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: 273 Temperature: 1.050000 Total energy: -587.052309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.052309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.296915 (E_RNA) where: Base-Base interactions energy: -432.023 where: short stacking energy: -161.403 Base-Backbone interact. energy: -0.001 local terms energy: -155.273091 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -581.426995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.426995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.596042 (E_RNA) where: Base-Base interactions energy: -428.659 where: short stacking energy: -166.322 Base-Backbone interact. energy: -0.290 local terms energy: -152.646643 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -49.214 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: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -574.051682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.051682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.423376 (E_RNA) where: Base-Base interactions energy: -428.279 where: short stacking energy: -164.198 Base-Backbone interact. energy: -0.063 local terms energy: -146.081555 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -565.717625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.717625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.048434 (E_RNA) where: Base-Base interactions energy: -420.773 where: short stacking energy: -158.814 Base-Backbone interact. energy: -0.001 local terms energy: -145.274323 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -48.974 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: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -565.400449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.400449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.807836 (E_RNA) where: Base-Base interactions energy: -418.111 where: short stacking energy: -164.345 Base-Backbone interact. energy: -0.000 local terms energy: -147.696074 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -507.463121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.463121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.087756 (E_RNA) where: Base-Base interactions energy: -391.973 where: short stacking energy: -142.829 Base-Backbone interact. energy: 1.661 local terms energy: -117.775857 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -12.392 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -41.708 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: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -489.503770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.503770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.288379 (E_RNA) where: Base-Base interactions energy: -372.393 where: short stacking energy: -138.074 Base-Backbone interact. energy: 1.944 local terms energy: -119.838999 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -598.935429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.935429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.383231 (E_RNA) where: Base-Base interactions energy: -439.784 where: short stacking energy: -169.484 Base-Backbone interact. energy: -0.005 local terms energy: -159.594076 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -50.177 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: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -604.791443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.791443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.082525 (E_RNA) where: Base-Base interactions energy: -435.497 where: short stacking energy: -164.739 Base-Backbone interact. energy: -0.001 local terms energy: -169.857378 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -598.739710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.739710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.862926 (E_RNA) where: Base-Base interactions energy: -445.833 where: short stacking energy: -170.625 Base-Backbone interact. energy: -0.007 local terms energy: -153.023349 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -49.039 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: 274 Temperature: 1.050000 Total energy: -587.140000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.140000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.493924 (E_RNA) where: Base-Base interactions energy: -430.464 where: short stacking energy: -168.397 Base-Backbone interact. energy: -0.001 local terms energy: -157.028364 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -49.857 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: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -590.705835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.705835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.822859 (E_RNA) where: Base-Base interactions energy: -431.704 where: short stacking energy: -166.416 Base-Backbone interact. energy: -0.003 local terms energy: -159.116110 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -48.568 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: 274 Temperature: 1.150000 Total energy: -582.746899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.746899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.859209 (E_RNA) where: Base-Base interactions energy: -422.204 where: short stacking energy: -162.544 Base-Backbone interact. energy: -0.576 local terms energy: -160.078939 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -569.145694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.145694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.421048 (E_RNA) where: Base-Base interactions energy: -425.528 where: short stacking energy: -168.647 Base-Backbone interact. energy: -0.001 local terms energy: -143.891478 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -49.902 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: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -552.163062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.163062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.473935 (E_RNA) where: Base-Base interactions energy: -424.718 where: short stacking energy: -167.009 Base-Backbone interact. energy: -0.016 local terms energy: -127.739802 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -503.512905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.512905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.374567 (E_RNA) where: Base-Base interactions energy: -385.434 where: short stacking energy: -143.793 Base-Backbone interact. energy: 0.166 local terms energy: -122.106028 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -446.276305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.276305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.782408 (E_RNA) where: Base-Base interactions energy: -338.806 where: short stacking energy: -124.279 Base-Backbone interact. energy: 1.245 local terms energy: -112.221618 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -13.481 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -32.986 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -613.455285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.455285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.529641 (E_RNA) where: Base-Base interactions energy: -449.021 where: short stacking energy: -172.348 Base-Backbone interact. energy: -0.123 local terms energy: -164.385961 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -50.028 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: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -605.635826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.635826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.964491 (E_RNA) where: Base-Base interactions energy: -436.600 where: short stacking energy: -170.671 Base-Backbone interact. energy: -0.197 local terms energy: -169.166708 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -51.053 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: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -598.838963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.838963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.155022 (E_RNA) where: Base-Base interactions energy: -439.502 where: short stacking energy: -173.379 Base-Backbone interact. energy: -0.413 local terms energy: -159.240111 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -36.931 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -51.002 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: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -595.919408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.919408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.268100 (E_RNA) where: Base-Base interactions energy: -438.024 where: short stacking energy: -170.387 Base-Backbone interact. energy: -0.001 local terms energy: -158.242266 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -51.823 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -596.889490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.889490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.372100 (E_RNA) where: Base-Base interactions energy: -435.568 where: short stacking energy: -167.579 Base-Backbone interact. energy: -0.041 local terms energy: -161.762224 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -50.509 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: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -588.469874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.469874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.557520 (E_RNA) where: Base-Base interactions energy: -435.625 where: short stacking energy: -167.245 Base-Backbone interact. energy: 0.673 local terms energy: -153.605044 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -572.859634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.859634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.262728 (E_RNA) where: Base-Base interactions energy: -424.960 where: short stacking energy: -167.870 Base-Backbone interact. energy: -0.103 local terms energy: -148.200067 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -519.995670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.995670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.429438 (E_RNA) where: Base-Base interactions energy: -373.800 where: short stacking energy: -134.793 Base-Backbone interact. energy: -0.977 local terms energy: -145.652213 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -562.661475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.661475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.834683 (E_RNA) where: Base-Base interactions energy: -413.923 where: short stacking energy: -159.723 Base-Backbone interact. energy: -0.006 local terms energy: -148.905951 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -476.681736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.681736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.721188 (E_RNA) where: Base-Base interactions energy: -350.234 where: short stacking energy: -126.446 Base-Backbone interact. energy: -0.136 local terms energy: -128.351358 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -32.129 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -614.830241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.830241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.914950 (E_RNA) where: Base-Base interactions energy: -444.320 where: short stacking energy: -171.002 Base-Backbone interact. energy: -0.000 local terms energy: -170.594795 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -51.448 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: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -595.863125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.863125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.102273 (E_RNA) where: Base-Base interactions energy: -436.524 where: short stacking energy: -168.338 Base-Backbone interact. energy: -0.001 local terms energy: -159.576806 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -48.203 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: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -593.780609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.780609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.941908 (E_RNA) where: Base-Base interactions energy: -432.855 where: short stacking energy: -169.821 Base-Backbone interact. energy: -0.003 local terms energy: -161.083863 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -580.475612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.475612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.557824 (E_RNA) where: Base-Base interactions energy: -423.068 where: short stacking energy: -164.291 Base-Backbone interact. energy: -0.001 local terms energy: -157.488806 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -50.165 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: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -582.447200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.447200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.198187 (E_RNA) where: Base-Base interactions energy: -420.618 where: short stacking energy: -164.096 Base-Backbone interact. energy: -0.007 local terms energy: -162.572953 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -592.077939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.077939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.169985 (E_RNA) where: Base-Base interactions energy: -428.421 where: short stacking energy: -160.231 Base-Backbone interact. energy: -0.000 local terms energy: -163.748379 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -51.182 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: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -560.023761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.023761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.585471 (E_RNA) where: Base-Base interactions energy: -409.800 where: short stacking energy: -157.798 Base-Backbone interact. energy: -0.054 local terms energy: -151.287391 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -503.279700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.279700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.258692 (E_RNA) where: Base-Base interactions energy: -372.300 where: short stacking energy: -146.362 Base-Backbone interact. energy: 2.558 local terms energy: -135.515996 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -556.949263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.949263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.456387 (E_RNA) where: Base-Base interactions energy: -408.900 where: short stacking energy: -156.872 Base-Backbone interact. energy: -0.002 local terms energy: -148.554541 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -50.014 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: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -486.966839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.966839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.827395 (E_RNA) where: Base-Base interactions energy: -352.383 where: short stacking energy: -130.692 Base-Backbone interact. energy: -0.883 local terms energy: -138.561640 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -607.153265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.153265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.267153 (E_RNA) where: Base-Base interactions energy: -436.613 where: short stacking energy: -167.926 Base-Backbone interact. energy: -0.001 local terms energy: -170.653350 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -50.798 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: 277 Temperature: 0.950000 Total energy: -608.314133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.314133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.668178 (E_RNA) where: Base-Base interactions energy: -439.772 where: short stacking energy: -170.320 Base-Backbone interact. energy: -0.015 local terms energy: -168.880420 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -49.294 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: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -591.811570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.811570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.987829 (E_RNA) where: Base-Base interactions energy: -437.094 where: short stacking energy: -168.878 Base-Backbone interact. energy: -0.002 local terms energy: -154.891775 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -606.821616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.821616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.893170 (E_RNA) where: Base-Base interactions energy: -439.039 where: short stacking energy: -172.294 Base-Backbone interact. energy: -0.122 local terms energy: -167.731542 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -577.668858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.668858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.941617 (E_RNA) where: Base-Base interactions energy: -428.946 where: short stacking energy: -163.702 Base-Backbone interact. energy: -0.002 local terms energy: -149.558367 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.273 (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: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -581.176626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.176626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.858065 (E_RNA) where: Base-Base interactions energy: -423.257 where: short stacking energy: -168.027 Base-Backbone interact. energy: -0.047 local terms energy: -158.553857 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -49.198 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: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -575.382658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.382658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.782082 (E_RNA) where: Base-Base interactions energy: -426.279 where: short stacking energy: -166.026 Base-Backbone interact. energy: -0.001 local terms energy: -149.502045 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -582.258070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.258070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.942887 (E_RNA) where: Base-Base interactions energy: -423.078 where: short stacking energy: -166.453 Base-Backbone interact. energy: -0.302 local terms energy: -159.563487 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -51.575 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: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -515.664566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.664566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.320654 (E_RNA) where: Base-Base interactions energy: -382.399 where: short stacking energy: -140.973 Base-Backbone interact. energy: -0.165 local terms energy: -133.756626 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -39.575 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -479.559896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.559896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.286675 (E_RNA) where: Base-Base interactions energy: -350.786 where: short stacking energy: -130.028 Base-Backbone interact. energy: -0.239 local terms energy: -130.261942 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -612.216680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.216680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.490146 (E_RNA) where: Base-Base interactions energy: -446.496 where: short stacking energy: -173.587 Base-Backbone interact. energy: -0.001 local terms energy: -165.993653 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -51.510 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: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -605.352506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.352506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.428348 (E_RNA) where: Base-Base interactions energy: -445.059 where: short stacking energy: -172.959 Base-Backbone interact. energy: -0.001 local terms energy: -160.369275 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -49.899 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: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -599.017376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.017376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.200191 (E_RNA) where: Base-Base interactions energy: -439.788 where: short stacking energy: -170.721 Base-Backbone interact. energy: -0.001 local terms energy: -159.410469 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -590.548258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.548258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.699871 (E_RNA) where: Base-Base interactions energy: -427.930 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.015 local terms energy: -162.754835 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -583.386779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.386779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.612033 (E_RNA) where: Base-Base interactions energy: -420.898 where: short stacking energy: -163.928 Base-Backbone interact. energy: -0.001 local terms energy: -162.713146 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -575.980373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.980373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.514175 (E_RNA) where: Base-Base interactions energy: -418.237 where: short stacking energy: -162.771 Base-Backbone interact. energy: -0.006 local terms energy: -158.271966 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -569.427353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.427353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.548188 (E_RNA) where: Base-Base interactions energy: -424.922 where: short stacking energy: -163.488 Base-Backbone interact. energy: -0.002 local terms energy: -144.624515 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -565.216825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.216825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.390507 (E_RNA) where: Base-Base interactions energy: -420.151 where: short stacking energy: -165.285 Base-Backbone interact. energy: -0.001 local terms energy: -146.119904 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -526.441087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.441087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.010978 (E_RNA) where: Base-Base interactions energy: -400.185 where: short stacking energy: -149.278 Base-Backbone interact. energy: 7.121 local terms energy: -133.947169 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -40.367 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: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -471.821784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.821784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.167751 (E_RNA) where: Base-Base interactions energy: -340.523 where: short stacking energy: -129.710 Base-Backbone interact. energy: -0.105 local terms energy: -134.540362 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -611.138666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.138666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.573416 (E_RNA) where: Base-Base interactions energy: -437.760 where: short stacking energy: -174.170 Base-Backbone interact. energy: -0.000 local terms energy: -173.813081 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -51.899 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: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -607.896121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.896121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.923372 (E_RNA) where: Base-Base interactions energy: -438.604 where: short stacking energy: -168.034 Base-Backbone interact. energy: -0.003 local terms energy: -169.316786 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -51.913 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: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -597.419427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.419427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.494731 (E_RNA) where: Base-Base interactions energy: -433.225 where: short stacking energy: -166.937 Base-Backbone interact. energy: -0.001 local terms energy: -164.268694 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -584.620805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.620805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.891625 (E_RNA) where: Base-Base interactions energy: -424.179 where: short stacking energy: -168.099 Base-Backbone interact. energy: -0.042 local terms energy: -160.671228 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -579.506167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.506167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.676340 (E_RNA) where: Base-Base interactions energy: -420.877 where: short stacking energy: -154.835 Base-Backbone interact. energy: -0.005 local terms energy: -158.794077 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -574.649629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.649629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.842588 (E_RNA) where: Base-Base interactions energy: -418.251 where: short stacking energy: -163.202 Base-Backbone interact. energy: -0.003 local terms energy: -157.334785 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -575.928791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.928791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.106423 (E_RNA) where: Base-Base interactions energy: -427.231 where: short stacking energy: -165.214 Base-Backbone interact. energy: -0.043 local terms energy: -148.831809 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -530.179573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.179573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.348415 (E_RNA) where: Base-Base interactions energy: -400.803 where: short stacking energy: -148.124 Base-Backbone interact. energy: -0.260 local terms energy: -129.285785 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -41.206 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: 279 Temperature: 1.300000 Total energy: -561.904333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.904333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.041276 (E_RNA) where: Base-Base interactions energy: -424.857 where: short stacking energy: -157.281 Base-Backbone interact. energy: -0.012 local terms energy: -137.171838 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -48.487 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: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -468.267050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.267050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.623645 (E_RNA) where: Base-Base interactions energy: -351.817 where: short stacking energy: -125.479 Base-Backbone interact. energy: 0.008 local terms energy: -117.814958 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -9.523 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -34.527 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -609.731542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.731542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.788925 (E_RNA) where: Base-Base interactions energy: -443.335 where: short stacking energy: -171.531 Base-Backbone interact. energy: -0.248 local terms energy: -166.205841 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -49.430 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: 280 Temperature: 0.950000 Total energy: -607.791129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.791129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.259502 (E_RNA) where: Base-Base interactions energy: -438.868 where: short stacking energy: -174.659 Base-Backbone interact. energy: -0.000 local terms energy: -169.391041 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -581.388283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.388283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.566396 (E_RNA) where: Base-Base interactions energy: -416.493 where: short stacking energy: -153.921 Base-Backbone interact. energy: -0.006 local terms energy: -165.067474 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -50.716 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: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -596.193476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.193476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.431021 (E_RNA) where: Base-Base interactions energy: -432.614 where: short stacking energy: -169.502 Base-Backbone interact. energy: -0.157 local terms energy: -163.659909 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -581.325279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.325279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.759184 (E_RNA) where: Base-Base interactions energy: -434.844 where: short stacking energy: -172.064 Base-Backbone interact. energy: -0.001 local terms energy: -148.345149 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -565.792909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.792909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.138058 (E_RNA) where: Base-Base interactions energy: -415.994 where: short stacking energy: -157.922 Base-Backbone interact. energy: -0.577 local terms energy: -149.566889 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -562.336620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.336620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.746718 (E_RNA) where: Base-Base interactions energy: -417.031 where: short stacking energy: -160.502 Base-Backbone interact. energy: -0.293 local terms energy: -145.422778 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -530.757877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.757877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.509675 (E_RNA) where: Base-Base interactions energy: -398.418 where: short stacking energy: -153.431 Base-Backbone interact. energy: 1.860 local terms energy: -134.951987 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -43.316 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -540.812854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.812854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.370524 (E_RNA) where: Base-Base interactions energy: -404.781 where: short stacking energy: -151.811 Base-Backbone interact. energy: -0.045 local terms energy: -136.544440 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -473.908062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.908062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.029796 (E_RNA) where: Base-Base interactions energy: -357.317 where: short stacking energy: -128.173 Base-Backbone interact. energy: -0.833 local terms energy: -117.879545 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -607.377917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.377917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.498459 (E_RNA) where: Base-Base interactions energy: -445.501 where: short stacking energy: -171.680 Base-Backbone interact. energy: -0.001 local terms energy: -161.997087 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -49.231 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: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -603.237889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.237889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.241794 (E_RNA) where: Base-Base interactions energy: -443.325 where: short stacking energy: -165.725 Base-Backbone interact. energy: -0.245 local terms energy: -159.671974 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -596.995235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.995235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.321137 (E_RNA) where: Base-Base interactions energy: -443.787 where: short stacking energy: -174.678 Base-Backbone interact. energy: -0.001 local terms energy: -153.533263 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -585.538662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.538662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.837521 (E_RNA) where: Base-Base interactions energy: -430.313 where: short stacking energy: -162.409 Base-Backbone interact. energy: -0.291 local terms energy: -155.234310 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -579.939568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.939568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.449959 (E_RNA) where: Base-Base interactions energy: -421.192 where: short stacking energy: -164.475 Base-Backbone interact. energy: -0.001 local terms energy: -159.256767 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -49.045 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: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -568.853918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.853918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.289940 (E_RNA) where: Base-Base interactions energy: -415.805 where: short stacking energy: -158.584 Base-Backbone interact. energy: -0.042 local terms energy: -153.442962 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -48.076 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: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -561.349603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.349603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.854792 (E_RNA) where: Base-Base interactions energy: -418.703 where: short stacking energy: -160.765 Base-Backbone interact. energy: -0.007 local terms energy: -143.144892 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -524.398175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.398175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.196045 (E_RNA) where: Base-Base interactions energy: -388.370 where: short stacking energy: -142.116 Base-Backbone interact. energy: -0.906 local terms energy: -135.920659 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -551.091707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.091707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.525064 (E_RNA) where: Base-Base interactions energy: -410.119 where: short stacking energy: -158.311 Base-Backbone interact. energy: 0.331 local terms energy: -141.737098 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -47.282 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: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -477.680160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.680160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.383145 (E_RNA) where: Base-Base interactions energy: -355.806 where: short stacking energy: -130.388 Base-Backbone interact. energy: 4.567 local terms energy: -130.144324 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -35.134 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -609.818064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.818064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.902656 (E_RNA) where: Base-Base interactions energy: -436.321 where: short stacking energy: -166.005 Base-Backbone interact. energy: -0.167 local terms energy: -173.415070 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -52.571 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -599.664349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.664349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.871880 (E_RNA) where: Base-Base interactions energy: -438.485 where: short stacking energy: -172.211 Base-Backbone interact. energy: -0.000 local terms energy: -161.386871 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -592.030161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.030161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.131263 (E_RNA) where: Base-Base interactions energy: -436.903 where: short stacking energy: -169.357 Base-Backbone interact. energy: -0.001 local terms energy: -155.301259 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -585.639822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.639822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.734223 (E_RNA) where: Base-Base interactions energy: -428.314 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.002 local terms energy: -157.418896 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -46.065 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: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -590.006775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.006775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.278513 (E_RNA) where: Base-Base interactions energy: -432.181 where: short stacking energy: -168.836 Base-Backbone interact. energy: -0.001 local terms energy: -158.097362 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -48.051 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: 282 Temperature: 1.150000 Total energy: -576.559057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.559057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.094382 (E_RNA) where: Base-Base interactions energy: -434.657 where: short stacking energy: -166.732 Base-Backbone interact. energy: -0.001 local terms energy: -142.436621 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -539.400540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.400540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.068573 (E_RNA) where: Base-Base interactions energy: -401.233 where: short stacking energy: -148.732 Base-Backbone interact. energy: 0.538 local terms energy: -139.373245 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -41.987 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: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -552.723763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.723763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.138985 (E_RNA) where: Base-Base interactions energy: -409.327 where: short stacking energy: -157.008 Base-Backbone interact. energy: -0.243 local terms energy: -143.868543 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -46.152 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -546.648644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.648644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.168619 (E_RNA) where: Base-Base interactions energy: -399.996 where: short stacking energy: -153.265 Base-Backbone interact. energy: -0.001 local terms energy: -147.171625 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -46.079 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -465.998238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.998238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.835447 (E_RNA) where: Base-Base interactions energy: -340.592 where: short stacking energy: -132.130 Base-Backbone interact. energy: 1.052 local terms energy: -131.295563 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 4.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -607.232176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.232176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.512861 (E_RNA) where: Base-Base interactions energy: -444.369 where: short stacking energy: -174.738 Base-Backbone interact. energy: -0.001 local terms energy: -163.143127 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -49.294 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: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -607.747205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.747205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.056735 (E_RNA) where: Base-Base interactions energy: -443.051 where: short stacking energy: -171.242 Base-Backbone interact. energy: -0.001 local terms energy: -165.005609 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -49.161 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: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -600.300907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.300907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.570547 (E_RNA) where: Base-Base interactions energy: -435.538 where: short stacking energy: -168.821 Base-Backbone interact. energy: -0.360 local terms energy: -164.672333 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -593.986020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.986020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.417313 (E_RNA) where: Base-Base interactions energy: -427.122 where: short stacking energy: -163.620 Base-Backbone interact. energy: -0.167 local terms energy: -167.128054 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -582.702787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.702787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.086890 (E_RNA) where: Base-Base interactions energy: -423.857 where: short stacking energy: -162.176 Base-Backbone interact. energy: -0.124 local terms energy: -159.106354 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -541.601103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.601103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.587082 (E_RNA) where: Base-Base interactions energy: -401.493 where: short stacking energy: -150.372 Base-Backbone interact. energy: 0.402 local terms energy: -141.496753 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -38.880 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: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -571.243288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.243288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.869578 (E_RNA) where: Base-Base interactions energy: -413.543 where: short stacking energy: -161.275 Base-Backbone interact. energy: -0.591 local terms energy: -157.735915 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -561.736431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.736431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.046200 (E_RNA) where: Base-Base interactions energy: -415.967 where: short stacking energy: -157.658 Base-Backbone interact. energy: -0.002 local terms energy: -146.077275 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -556.268138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.268138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.551009 (E_RNA) where: Base-Base interactions energy: -418.771 where: short stacking energy: -165.645 Base-Backbone interact. energy: -0.284 local terms energy: -139.342088 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.846 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -483.094598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.094598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.449798 (E_RNA) where: Base-Base interactions energy: -357.484 where: short stacking energy: -133.580 Base-Backbone interact. energy: 0.012 local terms energy: -126.978045 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -602.148840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.148840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.557098 (E_RNA) where: Base-Base interactions energy: -440.875 where: short stacking energy: -171.578 Base-Backbone interact. energy: -0.043 local terms energy: -161.639309 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -603.945745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.945745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.179247 (E_RNA) where: Base-Base interactions energy: -438.227 where: short stacking energy: -169.744 Base-Backbone interact. energy: -0.000 local terms energy: -165.952205 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -49.890 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: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -595.525636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.525636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.930067 (E_RNA) where: Base-Base interactions energy: -434.209 where: short stacking energy: -165.072 Base-Backbone interact. energy: -0.002 local terms energy: -161.719407 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -590.827059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.827059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.063178 (E_RNA) where: Base-Base interactions energy: -433.443 where: short stacking energy: -163.034 Base-Backbone interact. energy: -0.001 local terms energy: -157.618761 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -50.657 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: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -580.853752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.853752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.419520 (E_RNA) where: Base-Base interactions energy: -421.321 where: short stacking energy: -163.262 Base-Backbone interact. energy: -0.008 local terms energy: -160.091276 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -48.696 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: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -548.737740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.737740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.209480 (E_RNA) where: Base-Base interactions energy: -410.399 where: short stacking energy: -148.439 Base-Backbone interact. energy: -0.046 local terms energy: -138.764621 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -43.573 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: 284 Temperature: 1.200000 Total energy: -570.667097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.667097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.031409 (E_RNA) where: Base-Base interactions energy: -429.988 where: short stacking energy: -163.419 Base-Backbone interact. energy: -0.001 local terms energy: -141.042095 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -48.542 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: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -566.656579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.656579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.033433 (E_RNA) where: Base-Base interactions energy: -409.832 where: short stacking energy: -159.694 Base-Backbone interact. energy: -0.214 local terms energy: -156.987596 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -562.508802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.508802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.790690 (E_RNA) where: Base-Base interactions energy: -413.725 where: short stacking energy: -157.182 Base-Backbone interact. energy: -0.161 local terms energy: -151.023776 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.119 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -492.661890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.661890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.212893 (E_RNA) where: Base-Base interactions energy: -371.758 where: short stacking energy: -144.864 Base-Backbone interact. energy: -1.218 local terms energy: -121.236656 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -613.452912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.452912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.625278 (E_RNA) where: Base-Base interactions energy: -444.439 where: short stacking energy: -173.358 Base-Backbone interact. energy: -0.014 local terms energy: -169.172073 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -52.433 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: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -596.571580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.571580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.718644 (E_RNA) where: Base-Base interactions energy: -437.499 where: short stacking energy: -165.976 Base-Backbone interact. energy: -0.008 local terms energy: -159.211470 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -50.163 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: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -597.109257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.109257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.666243 (E_RNA) where: Base-Base interactions energy: -434.115 where: short stacking energy: -168.547 Base-Backbone interact. energy: -0.025 local terms energy: -163.526391 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -588.269677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.269677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.522683 (E_RNA) where: Base-Base interactions energy: -441.493 where: short stacking energy: -167.905 Base-Backbone interact. energy: -0.002 local terms energy: -147.028108 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -52.401 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: 285 Temperature: 1.100000 Total energy: -585.935263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.935263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.195324 (E_RNA) where: Base-Base interactions energy: -430.560 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.001 local terms energy: -155.634001 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -590.311138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.311138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.598392 (E_RNA) where: Base-Base interactions energy: -436.867 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.002 local terms energy: -153.729589 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -547.065448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.065448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.530295 (E_RNA) where: Base-Base interactions energy: -416.554 where: short stacking energy: -154.304 Base-Backbone interact. energy: -0.441 local terms energy: -130.534940 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -41.999 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -559.517147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.517147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.877467 (E_RNA) where: Base-Base interactions energy: -411.609 where: short stacking energy: -157.222 Base-Backbone interact. energy: -0.001 local terms energy: -148.268311 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -45.842 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -559.034983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.034983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.317658 (E_RNA) where: Base-Base interactions energy: -418.119 where: short stacking energy: -159.643 Base-Backbone interact. energy: -0.000 local terms energy: -141.197968 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -49.667 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: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -492.956975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.956975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.801480 (E_RNA) where: Base-Base interactions energy: -371.269 where: short stacking energy: -137.868 Base-Backbone interact. energy: 0.607 local terms energy: -126.138791 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -16.792 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -604.596017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.596017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.104067 (E_RNA) where: Base-Base interactions energy: -445.198 where: short stacking energy: -173.954 Base-Backbone interact. energy: -0.004 local terms energy: -159.902115 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -51.787 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: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -603.407386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.407386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.999443 (E_RNA) where: Base-Base interactions energy: -440.851 where: short stacking energy: -173.933 Base-Backbone interact. energy: -0.003 local terms energy: -163.145467 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -49.464 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: 3, replica: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -598.972888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.972888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.153265 (E_RNA) where: Base-Base interactions energy: -438.648 where: short stacking energy: -165.787 Base-Backbone interact. energy: -0.001 local terms energy: -160.504129 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -592.957132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.957132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.132244 (E_RNA) where: Base-Base interactions energy: -438.597 where: short stacking energy: -165.728 Base-Backbone interact. energy: -0.001 local terms energy: -154.534705 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -48.404 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: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -578.216435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.216435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.621702 (E_RNA) where: Base-Base interactions energy: -418.355 where: short stacking energy: -155.140 Base-Backbone interact. energy: -0.002 local terms energy: -160.263990 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -48.030 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: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -590.963539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.963539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.111285 (E_RNA) where: Base-Base interactions energy: -439.642 where: short stacking energy: -165.375 Base-Backbone interact. energy: -0.000 local terms energy: -151.469443 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -50.235 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: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -569.838227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.838227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.054557 (E_RNA) where: Base-Base interactions energy: -430.858 where: short stacking energy: -164.068 Base-Backbone interact. energy: -0.005 local terms energy: -139.191752 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -46.479 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: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -526.749659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.749659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.095343 (E_RNA) where: Base-Base interactions energy: -389.962 where: short stacking energy: -152.831 Base-Backbone interact. energy: 2.057 local terms energy: -139.190148 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -40.397 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: 286 Temperature: 1.300000 Total energy: -558.733503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.733503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.212803 (E_RNA) where: Base-Base interactions energy: -407.006 where: short stacking energy: -164.428 Base-Backbone interact. energy: -0.007 local terms energy: -152.199675 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -49.864 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: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -492.663373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.663373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.844006 (E_RNA) where: Base-Base interactions energy: -354.768 where: short stacking energy: -133.619 Base-Backbone interact. energy: -0.665 local terms energy: -140.410390 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -616.383638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.383638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.487251 (E_RNA) where: Base-Base interactions energy: -449.164 where: short stacking energy: -176.345 Base-Backbone interact. energy: -0.042 local terms energy: -167.400223 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -52.846 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -602.683441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.683441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.094946 (E_RNA) where: Base-Base interactions energy: -433.013 where: short stacking energy: -164.112 Base-Backbone interact. energy: -0.122 local terms energy: -169.959155 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -600.338452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.338452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.578916 (E_RNA) where: Base-Base interactions energy: -438.497 where: short stacking energy: -170.247 Base-Backbone interact. energy: -0.009 local terms energy: -162.072567 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -578.102675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.102675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.512756 (E_RNA) where: Base-Base interactions energy: -424.627 where: short stacking energy: -165.851 Base-Backbone interact. energy: -0.129 local terms energy: -153.756412 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -585.846433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.846433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.135808 (E_RNA) where: Base-Base interactions energy: -429.198 where: short stacking energy: -165.243 Base-Backbone interact. energy: -0.002 local terms energy: -156.935946 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -49.957 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: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -579.343357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.343357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.647712 (E_RNA) where: Base-Base interactions energy: -425.424 where: short stacking energy: -159.331 Base-Backbone interact. energy: -0.000 local terms energy: -154.222960 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -47.590 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: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -571.964049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.964049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.971748 (E_RNA) where: Base-Base interactions energy: -418.644 where: short stacking energy: -166.430 Base-Backbone interact. energy: -0.002 local terms energy: -154.326218 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -564.267147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.267147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.509353 (E_RNA) where: Base-Base interactions energy: -408.720 where: short stacking energy: -151.728 Base-Backbone interact. energy: -0.001 local terms energy: -156.309517 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -520.098368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.098368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.717131 (E_RNA) where: Base-Base interactions energy: -377.231 where: short stacking energy: -140.335 Base-Backbone interact. energy: -0.038 local terms energy: -143.448156 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -489.008482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.008482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.962487 (E_RNA) where: Base-Base interactions energy: -367.294 where: short stacking energy: -140.886 Base-Backbone interact. energy: 4.872 local terms energy: -127.540812 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -620.370546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.370546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.481344 (E_RNA) where: Base-Base interactions energy: -445.752 where: short stacking energy: -170.953 Base-Backbone interact. energy: -0.000 local terms energy: -174.728496 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -51.804 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: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -603.568473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.568473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.822110 (E_RNA) where: Base-Base interactions energy: -437.417 where: short stacking energy: -170.195 Base-Backbone interact. energy: -0.001 local terms energy: -166.404290 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -51.960 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: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -599.160110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.160110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.587954 (E_RNA) where: Base-Base interactions energy: -427.716 where: short stacking energy: -163.685 Base-Backbone interact. energy: -0.002 local terms energy: -171.869994 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -582.677964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.677964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.917824 (E_RNA) where: Base-Base interactions energy: -425.282 where: short stacking energy: -158.920 Base-Backbone interact. energy: -0.006 local terms energy: -157.629974 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -585.500494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.500494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.957219 (E_RNA) where: Base-Base interactions energy: -428.892 where: short stacking energy: -170.118 Base-Backbone interact. energy: -0.001 local terms energy: -157.064412 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -580.259369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.259369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.315504 (E_RNA) where: Base-Base interactions energy: -425.357 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.123 local terms energy: -154.835167 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -572.563501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.563501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.931465 (E_RNA) where: Base-Base interactions energy: -420.098 where: short stacking energy: -160.349 Base-Backbone interact. energy: 2.218 local terms energy: -155.386218 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -568.057781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.057781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.256517 (E_RNA) where: Base-Base interactions energy: -422.976 where: short stacking energy: -162.514 Base-Backbone interact. energy: -0.001 local terms energy: -145.278913 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -46.872 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: 288 Temperature: 1.300000 Total energy: -529.403246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.403246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.499660 (E_RNA) where: Base-Base interactions energy: -381.303 where: short stacking energy: -139.764 Base-Backbone interact. energy: -0.074 local terms energy: -149.122574 where: bonds (distance) C4'-P energy: -31.482 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -42.482 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -488.616935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.616935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.756949 (E_RNA) where: Base-Base interactions energy: -363.549 where: short stacking energy: -135.056 Base-Backbone interact. energy: 1.160 local terms energy: -127.367376 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -611.733484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.733484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.825458 (E_RNA) where: Base-Base interactions energy: -443.937 where: short stacking energy: -166.151 Base-Backbone interact. energy: -0.012 local terms energy: -167.876979 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -52.656 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -601.809072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.809072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.236295 (E_RNA) where: Base-Base interactions energy: -439.644 where: short stacking energy: -172.532 Base-Backbone interact. energy: -0.000 local terms energy: -162.592348 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -602.956047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.956047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.085747 (E_RNA) where: Base-Base interactions energy: -443.158 where: short stacking energy: -170.201 Base-Backbone interact. energy: -0.122 local terms energy: -159.806281 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -52.192 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -587.238836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.238836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.787818 (E_RNA) where: Base-Base interactions energy: -434.588 where: short stacking energy: -173.342 Base-Backbone interact. energy: -0.001 local terms energy: -153.199016 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -46.831 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: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -576.125411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.125411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.490585 (E_RNA) where: Base-Base interactions energy: -427.479 where: short stacking energy: -165.713 Base-Backbone interact. energy: -0.011 local terms energy: -150.446511 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -583.034299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.034299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.542568 (E_RNA) where: Base-Base interactions energy: -429.164 where: short stacking energy: -168.370 Base-Backbone interact. energy: -0.002 local terms energy: -154.582237 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -564.113365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.113365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.179484 (E_RNA) where: Base-Base interactions energy: -407.727 where: short stacking energy: -160.092 Base-Backbone interact. energy: -0.001 local terms energy: -157.452296 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -580.631452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.631452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.718978 (E_RNA) where: Base-Base interactions energy: -422.868 where: short stacking energy: -162.276 Base-Backbone interact. energy: -0.001 local terms energy: -157.850563 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -524.076706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.076706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.742964 (E_RNA) where: Base-Base interactions energy: -383.981 where: short stacking energy: -144.492 Base-Backbone interact. energy: 2.041 local terms energy: -142.802950 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -42.121 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: 289 Temperature: 1.350000 Total energy: -485.329010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.329010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.947765 (E_RNA) where: Base-Base interactions energy: -359.735 where: short stacking energy: -136.771 Base-Backbone interact. energy: 3.506 local terms energy: -129.719008 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -34.703 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: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -617.624104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.624104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.695774 (E_RNA) where: Base-Base interactions energy: -448.747 where: short stacking energy: -174.996 Base-Backbone interact. energy: -0.122 local terms energy: -168.826867 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -51.806 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: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -612.308058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.308058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.473254 (E_RNA) where: Base-Base interactions energy: -445.468 where: short stacking energy: -173.803 Base-Backbone interact. energy: -0.001 local terms energy: -167.003674 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -598.708447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.708447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.932102 (E_RNA) where: Base-Base interactions energy: -436.814 where: short stacking energy: -174.641 Base-Backbone interact. energy: -0.005 local terms energy: -162.113046 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -586.971418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.971418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.327492 (E_RNA) where: Base-Base interactions energy: -437.518 where: short stacking energy: -170.460 Base-Backbone interact. energy: -0.003 local terms energy: -149.805858 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -49.678 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: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -583.943798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.943798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.049476 (E_RNA) where: Base-Base interactions energy: -431.250 where: short stacking energy: -169.610 Base-Backbone interact. energy: -0.289 local terms energy: -153.438748 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -566.446938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.446938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.612666 (E_RNA) where: Base-Base interactions energy: -422.595 where: short stacking energy: -161.044 Base-Backbone interact. energy: -0.004 local terms energy: -148.250399 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.237 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -564.003364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.003364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.328215 (E_RNA) where: Base-Base interactions energy: -415.276 where: short stacking energy: -162.252 Base-Backbone interact. energy: -0.002 local terms energy: -150.015254 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -555.230454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.230454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.041056 (E_RNA) where: Base-Base interactions energy: -415.241 where: short stacking energy: -158.480 Base-Backbone interact. energy: -0.742 local terms energy: -140.058121 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -518.936996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.936996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.144946 (E_RNA) where: Base-Base interactions energy: -396.045 where: short stacking energy: -144.387 Base-Backbone interact. energy: -0.040 local terms energy: -123.060298 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -495.474584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.474584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.242325 (E_RNA) where: Base-Base interactions energy: -388.417 where: short stacking energy: -141.986 Base-Backbone interact. energy: 2.044 local terms energy: -109.869357 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -605.644027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.644027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.749266 (E_RNA) where: Base-Base interactions energy: -441.172 where: short stacking energy: -172.167 Base-Backbone interact. energy: -0.001 local terms energy: -164.685141 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -52.297 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -596.330889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.330889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.470869 (E_RNA) where: Base-Base interactions energy: -430.882 where: short stacking energy: -167.562 Base-Backbone interact. energy: -0.001 local terms energy: -165.586952 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -48.929 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: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -593.132299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.132299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.551005 (E_RNA) where: Base-Base interactions energy: -440.141 where: short stacking energy: -168.587 Base-Backbone interact. energy: -0.002 local terms energy: -153.408011 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -49.233 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: 291 Temperature: 1.050000 Total energy: -594.157742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.157742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.279592 (E_RNA) where: Base-Base interactions energy: -429.946 where: short stacking energy: -166.199 Base-Backbone interact. energy: -0.001 local terms energy: -164.333243 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -576.760673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.760673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.835543 (E_RNA) where: Base-Base interactions energy: -428.769 where: short stacking energy: -162.070 Base-Backbone interact. energy: -0.001 local terms energy: -148.065260 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -47.714 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: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -564.003366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.003366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.638368 (E_RNA) where: Base-Base interactions energy: -420.142 where: short stacking energy: -163.059 Base-Backbone interact. energy: -0.007 local terms energy: -144.773061 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -566.950437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.950437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.241775 (E_RNA) where: Base-Base interactions energy: -420.049 where: short stacking energy: -165.737 Base-Backbone interact. energy: -0.622 local terms energy: -146.569858 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -547.716025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.716025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.886650 (E_RNA) where: Base-Base interactions energy: -403.997 where: short stacking energy: -151.095 Base-Backbone interact. energy: -0.026 local terms energy: -143.863971 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -46.063 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: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -519.710038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.710038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.107921 (E_RNA) where: Base-Base interactions energy: -396.252 where: short stacking energy: -146.849 Base-Backbone interact. energy: 0.625 local terms energy: -124.480632 where: bonds (distance) C4'-P energy: -6.091 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -41.469 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -484.777963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.777963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.563637 (E_RNA) where: Base-Base interactions energy: -360.248 where: short stacking energy: -136.960 Base-Backbone interact. energy: -1.538 local terms energy: -124.777850 where: bonds (distance) C4'-P energy: -10.648 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -609.194498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.194498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.586889 (E_RNA) where: Base-Base interactions energy: -447.276 where: short stacking energy: -175.324 Base-Backbone interact. energy: -0.001 local terms energy: -162.310754 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -606.686529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.686529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.994928 (E_RNA) where: Base-Base interactions energy: -439.946 where: short stacking energy: -171.459 Base-Backbone interact. energy: -0.000 local terms energy: -167.102237 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -597.081837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.081837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.415886 (E_RNA) where: Base-Base interactions energy: -433.949 where: short stacking energy: -167.099 Base-Backbone interact. energy: -0.003 local terms energy: -163.463831 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -51.884 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: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -591.450610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.450610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.566366 (E_RNA) where: Base-Base interactions energy: -424.440 where: short stacking energy: -163.768 Base-Backbone interact. energy: -0.000 local terms energy: -167.126394 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -48.347 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: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -580.622197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.622197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.016725 (E_RNA) where: Base-Base interactions energy: -425.598 where: short stacking energy: -160.275 Base-Backbone interact. energy: -0.043 local terms energy: -157.183940 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -548.141214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.141214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.535604 (E_RNA) where: Base-Base interactions energy: -419.311 where: short stacking energy: -161.452 Base-Backbone interact. energy: 0.486 local terms energy: -130.257300 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -564.022431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.022431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.341359 (E_RNA) where: Base-Base interactions energy: -419.026 where: short stacking energy: -162.669 Base-Backbone interact. energy: -0.002 local terms energy: -145.341104 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.319 (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: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -546.781130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.781130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.139125 (E_RNA) where: Base-Base interactions energy: -403.094 where: short stacking energy: -154.852 Base-Backbone interact. energy: -0.360 local terms energy: -144.685569 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -44.958 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -521.772970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.772970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.284408 (E_RNA) where: Base-Base interactions energy: -393.106 where: short stacking energy: -144.368 Base-Backbone interact. energy: 1.428 local terms energy: -130.606030 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -500.039323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.039323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.122787 (E_RNA) where: Base-Base interactions energy: -379.392 where: short stacking energy: -143.864 Base-Backbone interact. energy: -0.011 local terms energy: -121.719305 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -35.794 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -604.290746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.290746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.426396 (E_RNA) where: Base-Base interactions energy: -438.921 where: short stacking energy: -168.750 Base-Backbone interact. energy: -0.004 local terms energy: -165.501392 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -607.010699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.010699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.131195 (E_RNA) where: Base-Base interactions energy: -439.400 where: short stacking energy: -169.845 Base-Backbone interact. energy: -0.000 local terms energy: -167.730657 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -51.073 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: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -602.017982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.017982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.053785 (E_RNA) where: Base-Base interactions energy: -439.288 where: short stacking energy: -172.008 Base-Backbone interact. energy: 0.008 local terms energy: -162.774344 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -584.918223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.918223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.244634 (E_RNA) where: Base-Base interactions energy: -430.085 where: short stacking energy: -166.310 Base-Backbone interact. energy: -0.003 local terms energy: -155.156392 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -50.170 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: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -590.634052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.634052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.695979 (E_RNA) where: Base-Base interactions energy: -429.204 where: short stacking energy: -165.144 Base-Backbone interact. energy: -0.001 local terms energy: -161.490513 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -565.765917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.765917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.067893 (E_RNA) where: Base-Base interactions energy: -414.811 where: short stacking energy: -160.666 Base-Backbone interact. energy: -0.001 local terms energy: -151.255699 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -46.293 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: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -565.297539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.297539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.611147 (E_RNA) where: Base-Base interactions energy: -417.390 where: short stacking energy: -157.036 Base-Backbone interact. energy: -0.117 local terms energy: -148.103723 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -554.691547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.691547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.085422 (E_RNA) where: Base-Base interactions energy: -414.853 where: short stacking energy: -154.523 Base-Backbone interact. energy: -0.001 local terms energy: -140.231541 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -527.173216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.173216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.712000 (E_RNA) where: Base-Base interactions energy: -385.971 where: short stacking energy: -144.696 Base-Backbone interact. energy: 1.620 local terms energy: -143.361090 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -40.002 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: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -502.229670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.229670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.522870 (E_RNA) where: Base-Base interactions energy: -380.948 where: short stacking energy: -141.670 Base-Backbone interact. energy: 0.717 local terms energy: -122.291873 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -40.793 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -607.380587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.380587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.584604 (E_RNA) where: Base-Base interactions energy: -443.195 where: short stacking energy: -169.845 Base-Backbone interact. energy: -0.245 local terms energy: -164.144042 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -50.407 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: 294 Temperature: 0.950000 Total energy: -601.213373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.213373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.345452 (E_RNA) where: Base-Base interactions energy: -442.026 where: short stacking energy: -170.357 Base-Backbone interact. energy: -0.001 local terms energy: -159.319116 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -602.117239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.117239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.224318 (E_RNA) where: Base-Base interactions energy: -445.221 where: short stacking energy: -172.595 Base-Backbone interact. energy: -0.282 local terms energy: -156.721544 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -585.707416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.707416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.023463 (E_RNA) where: Base-Base interactions energy: -429.455 where: short stacking energy: -167.889 Base-Backbone interact. energy: -0.002 local terms energy: -156.601120 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.316 (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: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -590.216772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.216772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.411176 (E_RNA) where: Base-Base interactions energy: -436.020 where: short stacking energy: -167.456 Base-Backbone interact. energy: -0.000 local terms energy: -154.390584 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -50.293 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: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -581.947854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.947854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.350984 (E_RNA) where: Base-Base interactions energy: -428.719 where: short stacking energy: -166.743 Base-Backbone interact. energy: -0.047 local terms energy: -153.585316 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -50.766 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: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -568.517067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.517067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.827257 (E_RNA) where: Base-Base interactions energy: -427.316 where: short stacking energy: -163.058 Base-Backbone interact. energy: -0.002 local terms energy: -141.509818 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -557.179769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.179769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.352551 (E_RNA) where: Base-Base interactions energy: -411.121 where: short stacking energy: -158.294 Base-Backbone interact. energy: -0.003 local terms energy: -146.759841 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -520.378005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.378005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.030395 (E_RNA) where: Base-Base interactions energy: -389.939 where: short stacking energy: -146.547 Base-Backbone interact. energy: -0.025 local terms energy: -131.065733 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -40.832 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: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -503.726675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.726675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.089175 (E_RNA) where: Base-Base interactions energy: -390.069 where: short stacking energy: -144.120 Base-Backbone interact. energy: -0.165 local terms energy: -113.855555 where: bonds (distance) C4'-P energy: -12.805 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -40.065 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: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -610.999083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.999083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.148460 (E_RNA) where: Base-Base interactions energy: -448.211 where: short stacking energy: -172.363 Base-Backbone interact. energy: -0.000 local terms energy: -163.186026 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -50.900 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: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -603.992671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.992671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.033746 (E_RNA) where: Base-Base interactions energy: -436.698 where: short stacking energy: -168.004 Base-Backbone interact. energy: -0.001 local terms energy: -167.334359 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -49.453 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: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -586.346422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.346422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.441871 (E_RNA) where: Base-Base interactions energy: -419.544 where: short stacking energy: -157.471 Base-Backbone interact. energy: -0.002 local terms energy: -166.896268 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -594.397787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.397787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.507675 (E_RNA) where: Base-Base interactions energy: -435.169 where: short stacking energy: -168.978 Base-Backbone interact. energy: -0.001 local terms energy: -159.337221 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -49.200 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: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -587.700855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.700855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.052136 (E_RNA) where: Base-Base interactions energy: -433.454 where: short stacking energy: -165.530 Base-Backbone interact. energy: -0.239 local terms energy: -154.359546 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -47.959 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: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -580.935488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.935488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.182664 (E_RNA) where: Base-Base interactions energy: -433.671 where: short stacking energy: -166.338 Base-Backbone interact. energy: -0.001 local terms energy: -147.510550 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -51.179 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: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -569.026750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.026750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.220962 (E_RNA) where: Base-Base interactions energy: -414.131 where: short stacking energy: -161.697 Base-Backbone interact. energy: -0.013 local terms energy: -155.077420 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -48.316 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: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -556.243707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.243707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.601204 (E_RNA) where: Base-Base interactions energy: -413.202 where: short stacking energy: -161.477 Base-Backbone interact. energy: -0.002 local terms energy: -143.551707 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -506.126355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.126355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.641579 (E_RNA) where: Base-Base interactions energy: -377.077 where: short stacking energy: -138.504 Base-Backbone interact. energy: 1.808 local terms energy: -131.372517 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -37.138 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: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -502.223488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.223488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.784911 (E_RNA) where: Base-Base interactions energy: -375.849 where: short stacking energy: -139.369 Base-Backbone interact. energy: 1.550 local terms energy: -128.485809 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -38.411 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: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -614.618405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.618405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.798739 (E_RNA) where: Base-Base interactions energy: -453.831 where: short stacking energy: -176.891 Base-Backbone interact. energy: -0.163 local terms energy: -160.804878 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -610.958067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.958067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.282207 (E_RNA) where: Base-Base interactions energy: -439.002 where: short stacking energy: -167.510 Base-Backbone interact. energy: -0.000 local terms energy: -172.423857 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -602.884835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.884835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.207468 (E_RNA) where: Base-Base interactions energy: -434.720 where: short stacking energy: -173.988 Base-Backbone interact. energy: -0.001 local terms energy: -168.486476 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -50.894 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: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -586.511532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.511532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.623681 (E_RNA) where: Base-Base interactions energy: -436.539 where: short stacking energy: -170.193 Base-Backbone interact. energy: -0.002 local terms energy: -150.083258 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -48.815 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: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -589.249847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.249847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.392646 (E_RNA) where: Base-Base interactions energy: -424.620 where: short stacking energy: -157.481 Base-Backbone interact. energy: -0.004 local terms energy: -164.768084 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -48.767 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: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -576.406333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.406333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.538034 (E_RNA) where: Base-Base interactions energy: -416.980 where: short stacking energy: -160.268 Base-Backbone interact. energy: -0.005 local terms energy: -159.553132 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -49.506 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: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -572.704920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.704920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.984152 (E_RNA) where: Base-Base interactions energy: -423.169 where: short stacking energy: -166.575 Base-Backbone interact. energy: -0.002 local terms energy: -149.813733 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -567.216575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.216575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.367265 (E_RNA) where: Base-Base interactions energy: -420.834 where: short stacking energy: -162.247 Base-Backbone interact. energy: -0.281 local terms energy: -146.251560 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -512.391681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.391681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.657242 (E_RNA) where: Base-Base interactions energy: -374.675 where: short stacking energy: -136.217 Base-Backbone interact. energy: 0.105 local terms energy: -138.087130 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -495.228978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.228978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.833293 (E_RNA) where: Base-Base interactions energy: -379.761 where: short stacking energy: -139.906 Base-Backbone interact. energy: -0.118 local terms energy: -117.954445 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -608.649216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.649216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.846985 (E_RNA) where: Base-Base interactions energy: -445.047 where: short stacking energy: -172.840 Base-Backbone interact. energy: -0.001 local terms energy: -163.799838 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -49.327 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: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -608.284545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.284545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.532199 (E_RNA) where: Base-Base interactions energy: -437.811 where: short stacking energy: -167.674 Base-Backbone interact. energy: -0.041 local terms energy: -170.679990 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -50.571 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: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -600.081261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.081261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.123368 (E_RNA) where: Base-Base interactions energy: -440.245 where: short stacking energy: -172.242 Base-Backbone interact. energy: -0.001 local terms energy: -159.878063 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -590.686426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.686426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.728386 (E_RNA) where: Base-Base interactions energy: -433.435 where: short stacking energy: -166.637 Base-Backbone interact. energy: -0.001 local terms energy: -157.292477 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -48.041 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: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -582.771516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.771516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.109381 (E_RNA) where: Base-Base interactions energy: -426.751 where: short stacking energy: -164.807 Base-Backbone interact. energy: -0.004 local terms energy: -156.354906 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -50.582 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: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -574.057771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.057771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.298553 (E_RNA) where: Base-Base interactions energy: -430.298 where: short stacking energy: -164.875 Base-Backbone interact. energy: -0.003 local terms energy: -143.997522 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -578.908723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.908723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.244113 (E_RNA) where: Base-Base interactions energy: -429.500 where: short stacking energy: -165.011 Base-Backbone interact. energy: -0.005 local terms energy: -149.739081 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -562.280493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.280493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.499088 (E_RNA) where: Base-Base interactions energy: -421.124 where: short stacking energy: -161.079 Base-Backbone interact. energy: -0.001 local terms energy: -141.373532 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -523.497754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.497754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.888039 (E_RNA) where: Base-Base interactions energy: -383.608 where: short stacking energy: -148.412 Base-Backbone interact. energy: 3.127 local terms energy: -143.406881 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -41.108 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -488.151698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.151698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.330597 (E_RNA) where: Base-Base interactions energy: -368.956 where: short stacking energy: -141.320 Base-Backbone interact. energy: 3.486 local terms energy: -123.861022 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -42.252 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -610.377536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.377536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.736883 (E_RNA) where: Base-Base interactions energy: -450.022 where: short stacking energy: -175.885 Base-Backbone interact. energy: 0.265 local terms energy: -160.979668 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -50.375 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: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -607.548682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.548682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.727675 (E_RNA) where: Base-Base interactions energy: -446.915 where: short stacking energy: -173.318 Base-Backbone interact. energy: -0.001 local terms energy: -160.811620 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -602.420716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.420716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.688486 (E_RNA) where: Base-Base interactions energy: -440.668 where: short stacking energy: -173.820 Base-Backbone interact. energy: -0.000 local terms energy: -162.020438 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -579.936401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.936401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.346054 (E_RNA) where: Base-Base interactions energy: -426.169 where: short stacking energy: -167.307 Base-Backbone interact. energy: -0.001 local terms energy: -155.170843 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -576.533052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.533052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.249886 (E_RNA) where: Base-Base interactions energy: -428.058 where: short stacking energy: -166.043 Base-Backbone interact. energy: -0.000 local terms energy: -150.414264 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -575.426874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.426874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.652695 (E_RNA) where: Base-Base interactions energy: -428.529 where: short stacking energy: -161.484 Base-Backbone interact. energy: -0.008 local terms energy: -147.115586 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -49.436 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: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -582.806814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.806814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.037672 (E_RNA) where: Base-Base interactions energy: -435.638 where: short stacking energy: -167.320 Base-Backbone interact. energy: -0.592 local terms energy: -146.806743 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -576.395157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.395157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.813296 (E_RNA) where: Base-Base interactions energy: -426.494 where: short stacking energy: -163.242 Base-Backbone interact. energy: -0.000 local terms energy: -150.318641 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -49.809 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: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -516.373014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.373014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.320616 (E_RNA) where: Base-Base interactions energy: -383.277 where: short stacking energy: -144.929 Base-Backbone interact. energy: -0.012 local terms energy: -135.030932 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -41.155 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -487.108413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.108413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.767063 (E_RNA) where: Base-Base interactions energy: -355.183 where: short stacking energy: -126.621 Base-Backbone interact. energy: -0.102 local terms energy: -132.481869 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -39.426 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: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -606.085649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.085649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.243696 (E_RNA) where: Base-Base interactions energy: -442.551 where: short stacking energy: -171.951 Base-Backbone interact. energy: -0.041 local terms energy: -163.961619 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.158 (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: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -622.051934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.051934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.221041 (E_RNA) where: Base-Base interactions energy: -450.168 where: short stacking energy: -177.331 Base-Backbone interact. energy: -0.001 local terms energy: -172.052083 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -53.701 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: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -595.893070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.893070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.077245 (E_RNA) where: Base-Base interactions energy: -438.577 where: short stacking energy: -169.440 Base-Backbone interact. energy: -0.003 local terms energy: -157.497070 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -586.266421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.266421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.309408 (E_RNA) where: Base-Base interactions energy: -430.440 where: short stacking energy: -165.834 Base-Backbone interact. energy: -0.042 local terms energy: -156.015558 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -578.709268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.709268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.019705 (E_RNA) where: Base-Base interactions energy: -430.663 where: short stacking energy: -166.908 Base-Backbone interact. energy: -0.179 local terms energy: -148.711782 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -572.793558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.793558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.319306 (E_RNA) where: Base-Base interactions energy: -420.905 where: short stacking energy: -163.278 Base-Backbone interact. energy: -0.001 local terms energy: -152.413163 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -50.748 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: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -558.493058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.493058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.629161 (E_RNA) where: Base-Base interactions energy: -412.433 where: short stacking energy: -161.565 Base-Backbone interact. energy: -0.231 local terms energy: -146.965010 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -519.874446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.874446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.134584 (E_RNA) where: Base-Base interactions energy: -396.862 where: short stacking energy: -147.353 Base-Backbone interact. energy: -0.104 local terms energy: -123.168487 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -564.786116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.786116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.169671 (E_RNA) where: Base-Base interactions energy: -413.374 where: short stacking energy: -163.549 Base-Backbone interact. energy: -0.002 local terms energy: -151.793232 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -49.867 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: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -451.591805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.591805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.187167 (E_RNA) where: Base-Base interactions energy: -325.350 where: short stacking energy: -122.561 Base-Backbone interact. energy: -0.601 local terms energy: -129.236310 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 3.595 (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: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -609.090795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.090795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.263469 (E_RNA) where: Base-Base interactions energy: -444.118 where: short stacking energy: -168.062 Base-Backbone interact. energy: -0.001 local terms energy: -165.145293 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -49.385 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: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -605.783887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.783887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.993256 (E_RNA) where: Base-Base interactions energy: -447.392 where: short stacking energy: -178.098 Base-Backbone interact. energy: -0.001 local terms energy: -158.600533 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -49.803 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: 300 Temperature: 1.000000 Total energy: -596.504009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.504009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.885552 (E_RNA) where: Base-Base interactions energy: -434.287 where: short stacking energy: -170.038 Base-Backbone interact. energy: -0.002 local terms energy: -163.050133 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.382 (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: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -596.299663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.299663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.445751 (E_RNA) where: Base-Base interactions energy: -432.051 where: short stacking energy: -166.764 Base-Backbone interact. energy: -0.001 local terms energy: -164.393925 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -574.073479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.073479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.640939 (E_RNA) where: Base-Base interactions energy: -420.465 where: short stacking energy: -161.140 Base-Backbone interact. energy: -0.002 local terms energy: -154.173612 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -48.979 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: 300 Temperature: 1.150000 Total energy: -578.218246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.218246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.845651 (E_RNA) where: Base-Base interactions energy: -426.902 where: short stacking energy: -168.046 Base-Backbone interact. energy: -0.002 local terms energy: -152.328699 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -566.642450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.642450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.974574 (E_RNA) where: Base-Base interactions energy: -426.575 where: short stacking energy: -163.059 Base-Backbone interact. energy: -0.013 local terms energy: -140.385824 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -48.579 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: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -526.841161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.841161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.560034 (E_RNA) where: Base-Base interactions energy: -390.471 where: short stacking energy: -144.384 Base-Backbone interact. energy: -0.004 local terms energy: -138.084879 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -45.750 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: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -452.593955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.593955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.320584 (E_RNA) where: Base-Base interactions energy: -339.586 where: short stacking energy: -123.687 Base-Backbone interact. energy: 1.299 local terms energy: -119.033762 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -32.171 Dist. restrs. and SS energy: 4.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -552.003690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.003690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.513054 (E_RNA) where: Base-Base interactions energy: -411.197 where: short stacking energy: -152.668 Base-Backbone interact. energy: -0.280 local terms energy: -141.492441 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -45.400 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -606.696565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.696565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.909200 (E_RNA) where: Base-Base interactions energy: -437.991 where: short stacking energy: -169.267 Base-Backbone interact. energy: -0.000 local terms energy: -168.917758 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -50.214 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: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -599.990217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.990217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.107223 (E_RNA) where: Base-Base interactions energy: -443.839 where: short stacking energy: -168.816 Base-Backbone interact. energy: -0.002 local terms energy: -156.686272 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -600.619188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.619188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.816678 (E_RNA) where: Base-Base interactions energy: -437.088 where: short stacking energy: -172.676 Base-Backbone interact. energy: -0.001 local terms energy: -163.727761 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -589.278643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.278643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.378683 (E_RNA) where: Base-Base interactions energy: -432.766 where: short stacking energy: -167.066 Base-Backbone interact. energy: -0.282 local terms energy: -156.330182 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -51.832 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: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -581.815875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.815875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.084709 (E_RNA) where: Base-Base interactions energy: -425.577 where: short stacking energy: -159.408 Base-Backbone interact. energy: -0.294 local terms energy: -156.213998 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -48.841 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: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -557.096330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.096330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.255426 (E_RNA) where: Base-Base interactions energy: -413.956 where: short stacking energy: -161.586 Base-Backbone interact. energy: -0.020 local terms energy: -143.279066 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -44.108 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -564.827192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.827192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.271068 (E_RNA) where: Base-Base interactions energy: -418.229 where: short stacking energy: -160.898 Base-Backbone interact. energy: -0.001 local terms energy: -147.041581 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -49.666 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: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -552.862815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.862815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.104888 (E_RNA) where: Base-Base interactions energy: -417.689 where: short stacking energy: -161.588 Base-Backbone interact. energy: -0.001 local terms energy: -135.415148 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -43.320 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -486.210747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.210747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.016650 (E_RNA) where: Base-Base interactions energy: -353.963 where: short stacking energy: -139.084 Base-Backbone interact. energy: 2.063 local terms energy: -146.116240 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: 11.806 (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: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -549.731553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.731553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.152749 (E_RNA) where: Base-Base interactions energy: -404.111 where: short stacking energy: -157.259 Base-Backbone interact. energy: -0.017 local terms energy: -146.024410 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -611.573968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.573968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.121013 (E_RNA) where: Base-Base interactions energy: -441.599 where: short stacking energy: -171.156 Base-Backbone interact. energy: -0.238 local terms energy: -170.283192 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -35.593 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -51.919 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: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -594.526939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.526939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.729859 (E_RNA) where: Base-Base interactions energy: -437.090 where: short stacking energy: -163.269 Base-Backbone interact. energy: -0.156 local terms energy: -157.483962 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -590.761892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.761892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.870727 (E_RNA) where: Base-Base interactions energy: -428.280 where: short stacking energy: -163.873 Base-Backbone interact. energy: -0.001 local terms energy: -162.590184 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -589.518968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.518968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.387840 (E_RNA) where: Base-Base interactions energy: -436.210 where: short stacking energy: -171.275 Base-Backbone interact. energy: -0.001 local terms energy: -154.177014 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -580.776036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.776036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.213192 (E_RNA) where: Base-Base interactions energy: -426.328 where: short stacking energy: -162.423 Base-Backbone interact. energy: 0.184 local terms energy: -155.068749 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -572.225346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.225346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.617449 (E_RNA) where: Base-Base interactions energy: -425.357 where: short stacking energy: -169.189 Base-Backbone interact. energy: -0.001 local terms energy: -147.260120 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -48.204 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: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -559.470672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.470672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.967046 (E_RNA) where: Base-Base interactions energy: -421.691 where: short stacking energy: -161.067 Base-Backbone interact. energy: -0.001 local terms energy: -138.274711 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -46.719 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: 302 Temperature: 1.250000 Total energy: -560.222099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.222099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.684389 (E_RNA) where: Base-Base interactions energy: -416.007 where: short stacking energy: -158.978 Base-Backbone interact. energy: -0.007 local terms energy: -145.268523 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -557.436651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.436651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.698283 (E_RNA) where: Base-Base interactions energy: -416.413 where: short stacking energy: -157.806 Base-Backbone interact. energy: -0.851 local terms energy: -140.434780 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -535.769172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.769172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.157801 (E_RNA) where: Base-Base interactions energy: -395.641 where: short stacking energy: -151.930 Base-Backbone interact. energy: -0.002 local terms energy: -140.515174 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -49.008 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: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -612.481997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.481997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.604297 (E_RNA) where: Base-Base interactions energy: -450.177 where: short stacking energy: -177.390 Base-Backbone interact. energy: -0.002 local terms energy: -163.130451 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -599.097428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.097428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.411504 (E_RNA) where: Base-Base interactions energy: -443.650 where: short stacking energy: -175.065 Base-Backbone interact. energy: -0.006 local terms energy: -155.756102 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -590.079965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.079965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.176890 (E_RNA) where: Base-Base interactions energy: -437.228 where: short stacking energy: -169.671 Base-Backbone interact. energy: -0.017 local terms energy: -152.931680 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -589.355695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.355695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.138952 (E_RNA) where: Base-Base interactions energy: -423.301 where: short stacking energy: -163.588 Base-Backbone interact. energy: -0.416 local terms energy: -166.422061 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -585.115445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.115445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.446622 (E_RNA) where: Base-Base interactions energy: -432.822 where: short stacking energy: -168.216 Base-Backbone interact. energy: -0.019 local terms energy: -152.605500 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -565.287354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.287354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.172919 (E_RNA) where: Base-Base interactions energy: -416.685 where: short stacking energy: -158.902 Base-Backbone interact. energy: -0.609 local terms energy: -148.878628 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -45.553 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: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -557.167092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.167092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.975090 (E_RNA) where: Base-Base interactions energy: -410.097 where: short stacking energy: -158.458 Base-Backbone interact. energy: -0.001 local terms energy: -147.876748 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -564.763244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.763244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.844961 (E_RNA) where: Base-Base interactions energy: -418.917 where: short stacking energy: -161.205 Base-Backbone interact. energy: -0.014 local terms energy: -145.914557 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -48.329 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: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -552.789405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.789405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.599496 (E_RNA) where: Base-Base interactions energy: -410.720 where: short stacking energy: -155.993 Base-Backbone interact. energy: 2.906 local terms energy: -145.784987 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -544.395123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.395123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.665271 (E_RNA) where: Base-Base interactions energy: -401.104 where: short stacking energy: -154.133 Base-Backbone interact. energy: -0.007 local terms energy: -145.436993 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.883 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -616.812818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.812818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.865636 (E_RNA) where: Base-Base interactions energy: -450.453 where: short stacking energy: -173.466 Base-Backbone interact. energy: -0.001 local terms energy: -166.410851 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -52.402 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: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -601.279573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.279573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.398883 (E_RNA) where: Base-Base interactions energy: -434.364 where: short stacking energy: -167.045 Base-Backbone interact. energy: -0.040 local terms energy: -166.994872 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -604.777757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.777757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.960669 (E_RNA) where: Base-Base interactions energy: -448.082 where: short stacking energy: -173.667 Base-Backbone interact. energy: -0.009 local terms energy: -156.870118 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -583.879390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.879390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.029186 (E_RNA) where: Base-Base interactions energy: -427.658 where: short stacking energy: -165.371 Base-Backbone interact. energy: -0.123 local terms energy: -156.248364 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -580.273181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.273181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.372392 (E_RNA) where: Base-Base interactions energy: -425.580 where: short stacking energy: -160.704 Base-Backbone interact. energy: -0.080 local terms energy: -154.711760 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -573.398041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.398041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.454790 (E_RNA) where: Base-Base interactions energy: -424.802 where: short stacking energy: -161.414 Base-Backbone interact. energy: -0.001 local terms energy: -148.652098 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -48.280 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: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -568.961867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.961867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.384376 (E_RNA) where: Base-Base interactions energy: -424.365 where: short stacking energy: -165.250 Base-Backbone interact. energy: -0.002 local terms energy: -145.017529 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -548.293017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.293017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.679325 (E_RNA) where: Base-Base interactions energy: -397.085 where: short stacking energy: -148.205 Base-Backbone interact. energy: -0.002 local terms energy: -151.592776 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -559.051451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.051451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.974506 (E_RNA) where: Base-Base interactions energy: -412.095 where: short stacking energy: -155.783 Base-Backbone interact. energy: -0.001 local terms energy: -150.481259 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.603 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -549.845311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.845311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.296305 (E_RNA) where: Base-Base interactions energy: -409.888 where: short stacking energy: -155.818 Base-Backbone interact. energy: -0.079 local terms energy: -140.329322 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -609.618612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.618612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.023007 (E_RNA) where: Base-Base interactions energy: -441.244 where: short stacking energy: -175.591 Base-Backbone interact. energy: -0.005 local terms energy: -168.774605 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -52.536 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: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -601.687876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.687876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.109889 (E_RNA) where: Base-Base interactions energy: -439.486 where: short stacking energy: -167.899 Base-Backbone interact. energy: -0.006 local terms energy: -162.617667 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -604.310244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.310244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.427399 (E_RNA) where: Base-Base interactions energy: -443.053 where: short stacking energy: -167.721 Base-Backbone interact. energy: -0.002 local terms energy: -161.371590 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -49.677 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: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -585.145429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.145429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.360788 (E_RNA) where: Base-Base interactions energy: -439.533 where: short stacking energy: -168.516 Base-Backbone interact. energy: -0.009 local terms energy: -147.581104 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.762 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -581.350929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.350929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.780045 (E_RNA) where: Base-Base interactions energy: -422.304 where: short stacking energy: -160.612 Base-Backbone interact. energy: -0.003 local terms energy: -159.473252 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -587.916414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.916414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.148894 (E_RNA) where: Base-Base interactions energy: -436.799 where: short stacking energy: -168.863 Base-Backbone interact. energy: -0.280 local terms energy: -151.069160 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -567.550852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.550852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.958924 (E_RNA) where: Base-Base interactions energy: -411.442 where: short stacking energy: -158.365 Base-Backbone interact. energy: -0.020 local terms energy: -156.497824 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -50.513 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: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -554.168868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.168868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.066817 (E_RNA) where: Base-Base interactions energy: -409.288 where: short stacking energy: -157.906 Base-Backbone interact. energy: -0.001 local terms energy: -145.777828 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -539.209212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.209212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.034539 (E_RNA) where: Base-Base interactions energy: -409.108 where: short stacking energy: -159.284 Base-Backbone interact. energy: -0.025 local terms energy: -130.901877 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -555.479455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.479455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.822713 (E_RNA) where: Base-Base interactions energy: -414.529 where: short stacking energy: -163.007 Base-Backbone interact. energy: -0.004 local terms energy: -141.814845 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -613.329631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.329631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.544765 (E_RNA) where: Base-Base interactions energy: -438.935 where: short stacking energy: -170.328 Base-Backbone interact. energy: -0.292 local terms energy: -174.318214 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -589.747437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.747437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.080050 (E_RNA) where: Base-Base interactions energy: -430.761 where: short stacking energy: -169.110 Base-Backbone interact. energy: 1.110 local terms energy: -160.429621 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -589.712844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.712844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.007946 (E_RNA) where: Base-Base interactions energy: -429.986 where: short stacking energy: -167.829 Base-Backbone interact. energy: -0.357 local terms energy: -162.308847 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.644 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -595.823596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.823596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.939806 (E_RNA) where: Base-Base interactions energy: -434.689 where: short stacking energy: -168.862 Base-Backbone interact. energy: -0.001 local terms energy: -161.249963 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -50.311 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: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -589.007031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.007031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.340962 (E_RNA) where: Base-Base interactions energy: -422.125 where: short stacking energy: -166.528 Base-Backbone interact. energy: -0.281 local terms energy: -166.935125 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -51.015 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: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -569.078615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.078615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.252209 (E_RNA) where: Base-Base interactions energy: -415.063 where: short stacking energy: -159.346 Base-Backbone interact. energy: -0.156 local terms energy: -154.032795 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -580.632444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.632444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.948672 (E_RNA) where: Base-Base interactions energy: -425.820 where: short stacking energy: -166.166 Base-Backbone interact. energy: -0.000 local terms energy: -155.134561 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.316 (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: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -556.922558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.922558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.055402 (E_RNA) where: Base-Base interactions energy: -418.259 where: short stacking energy: -160.341 Base-Backbone interact. energy: -0.045 local terms energy: -138.751786 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -48.246 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: 306 Temperature: 1.300000 Total energy: -558.055627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.055627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.505236 (E_RNA) where: Base-Base interactions energy: -422.158 where: short stacking energy: -162.723 Base-Backbone interact. energy: -0.001 local terms energy: -136.346667 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -9.915 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -48.857 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: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -529.026653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.026653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.597696 (E_RNA) where: Base-Base interactions energy: -394.811 where: short stacking energy: -151.141 Base-Backbone interact. energy: -0.037 local terms energy: -135.272437 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -45.436 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -600.559444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.559444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.586095 (E_RNA) where: Base-Base interactions energy: -439.513 where: short stacking energy: -168.405 Base-Backbone interact. energy: -0.021 local terms energy: -161.051729 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -597.891965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.891965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.050894 (E_RNA) where: Base-Base interactions energy: -437.543 where: short stacking energy: -164.719 Base-Backbone interact. energy: -0.203 local terms energy: -160.304638 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -52.264 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: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -592.112985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.112985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.477135 (E_RNA) where: Base-Base interactions energy: -435.087 where: short stacking energy: -165.349 Base-Backbone interact. energy: -0.002 local terms energy: -158.117638 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -587.462615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.462615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.620767 (E_RNA) where: Base-Base interactions energy: -439.355 where: short stacking energy: -168.441 Base-Backbone interact. energy: -0.004 local terms energy: -148.262068 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -48.227 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: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -594.335309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.335309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.453675 (E_RNA) where: Base-Base interactions energy: -436.301 where: short stacking energy: -169.071 Base-Backbone interact. energy: -0.006 local terms energy: -158.147326 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -50.788 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: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -578.063644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.063644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.471439 (E_RNA) where: Base-Base interactions energy: -432.585 where: short stacking energy: -169.255 Base-Backbone interact. energy: -0.001 local terms energy: -145.885511 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -584.060942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.060942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.651438 (E_RNA) where: Base-Base interactions energy: -425.017 where: short stacking energy: -162.043 Base-Backbone interact. energy: -0.000 local terms energy: -159.633674 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -567.214133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.214133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.681370 (E_RNA) where: Base-Base interactions energy: -420.100 where: short stacking energy: -161.093 Base-Backbone interact. energy: -0.005 local terms energy: -147.575567 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -49.158 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: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -550.805151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.805151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.130712 (E_RNA) where: Base-Base interactions energy: -410.718 where: short stacking energy: -157.767 Base-Backbone interact. energy: -0.002 local terms energy: -140.410660 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -51.273 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: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -537.537384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.537384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.836337 (E_RNA) where: Base-Base interactions energy: -399.085 where: short stacking energy: -147.442 Base-Backbone interact. energy: -0.010 local terms energy: -139.278388 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -45.493 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -605.672090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.672090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.007403 (E_RNA) where: Base-Base interactions energy: -440.798 where: short stacking energy: -173.928 Base-Backbone interact. energy: -0.131 local terms energy: -165.078882 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -600.082224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.082224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.263503 (E_RNA) where: Base-Base interactions energy: -440.730 where: short stacking energy: -173.408 Base-Backbone interact. energy: -0.001 local terms energy: -159.533084 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -51.880 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: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -593.931693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.931693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.162772 (E_RNA) where: Base-Base interactions energy: -428.476 where: short stacking energy: -164.740 Base-Backbone interact. energy: -0.001 local terms energy: -165.686196 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -589.815151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.815151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.895147 (E_RNA) where: Base-Base interactions energy: -435.638 where: short stacking energy: -166.394 Base-Backbone interact. energy: -0.001 local terms energy: -154.256193 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -50.715 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: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -583.202842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.202842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.607031 (E_RNA) where: Base-Base interactions energy: -419.709 where: short stacking energy: -156.282 Base-Backbone interact. energy: -0.007 local terms energy: -163.891167 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -576.019772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.019772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.200811 (E_RNA) where: Base-Base interactions energy: -415.028 where: short stacking energy: -156.228 Base-Backbone interact. energy: -0.013 local terms energy: -161.159671 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -577.265686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.265686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.870434 (E_RNA) where: Base-Base interactions energy: -419.398 where: short stacking energy: -163.675 Base-Backbone interact. energy: -0.005 local terms energy: -158.467291 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -48.564 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: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -554.556278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.556278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.194720 (E_RNA) where: Base-Base interactions energy: -412.128 where: short stacking energy: -160.114 Base-Backbone interact. energy: -0.002 local terms energy: -143.065386 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -47.955 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: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -548.404965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.404965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.697498 (E_RNA) where: Base-Base interactions energy: -403.697 where: short stacking energy: -156.073 Base-Backbone interact. energy: -0.007 local terms energy: -145.977133 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -535.277364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.277364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.622239 (E_RNA) where: Base-Base interactions energy: -408.356 where: short stacking energy: -159.738 Base-Backbone interact. energy: 0.083 local terms energy: -127.349322 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -48.660 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: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -608.462524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.462524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.528843 (E_RNA) where: Base-Base interactions energy: -445.837 where: short stacking energy: -169.506 Base-Backbone interact. energy: -0.003 local terms energy: -162.688934 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -52.221 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -604.610576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.610576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.791934 (E_RNA) where: Base-Base interactions energy: -437.969 where: short stacking energy: -174.508 Base-Backbone interact. energy: -0.041 local terms energy: -166.781816 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -53.444 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: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -593.718032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.718032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.126876 (E_RNA) where: Base-Base interactions energy: -438.705 where: short stacking energy: -170.818 Base-Backbone interact. energy: -0.002 local terms energy: -155.419991 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -589.861546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.861546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.018653 (E_RNA) where: Base-Base interactions energy: -442.249 where: short stacking energy: -168.831 Base-Backbone interact. energy: 0.021 local terms energy: -147.790870 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -49.139 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: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -574.122822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.122822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.329588 (E_RNA) where: Base-Base interactions energy: -422.077 where: short stacking energy: -159.874 Base-Backbone interact. energy: -0.002 local terms energy: -152.250306 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -48.853 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: 309 Temperature: 1.150000 Total energy: -583.590831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.590831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.763555 (E_RNA) where: Base-Base interactions energy: -422.152 where: short stacking energy: -159.926 Base-Backbone interact. energy: -0.005 local terms energy: -161.606022 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -50.977 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: 309 Temperature: 1.200000 Total energy: -579.431692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.431692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.681970 (E_RNA) where: Base-Base interactions energy: -431.062 where: short stacking energy: -164.384 Base-Backbone interact. energy: -0.002 local terms energy: -148.618526 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -50.208 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: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -553.903149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.903149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.261773 (E_RNA) where: Base-Base interactions energy: -422.730 where: short stacking energy: -158.797 Base-Backbone interact. energy: -0.003 local terms energy: -131.528624 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -546.328409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.328409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.592244 (E_RNA) where: Base-Base interactions energy: -422.422 where: short stacking energy: -155.640 Base-Backbone interact. energy: -0.289 local terms energy: -123.881211 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -48.402 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: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -539.314011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.314011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.539705 (E_RNA) where: Base-Base interactions energy: -402.515 where: short stacking energy: -151.178 Base-Backbone interact. energy: -0.005 local terms energy: -137.018937 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -46.309 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: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -607.580463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.580463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.840246 (E_RNA) where: Base-Base interactions energy: -439.201 where: short stacking energy: -170.336 Base-Backbone interact. energy: -0.007 local terms energy: -168.631850 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -605.989121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.989121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.300136 (E_RNA) where: Base-Base interactions energy: -431.895 where: short stacking energy: -167.659 Base-Backbone interact. energy: -0.003 local terms energy: -174.401332 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -49.926 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: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -595.712007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.712007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.136438 (E_RNA) where: Base-Base interactions energy: -434.386 where: short stacking energy: -168.711 Base-Backbone interact. energy: -0.002 local terms energy: -161.748902 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -50.991 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: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -590.860602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.860602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.932727 (E_RNA) where: Base-Base interactions energy: -433.111 where: short stacking energy: -167.644 Base-Backbone interact. energy: -0.000 local terms energy: -157.994798 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -585.341848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.341848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.442506 (E_RNA) where: Base-Base interactions energy: -431.455 where: short stacking energy: -167.875 Base-Backbone interact. energy: -0.240 local terms energy: -154.505331 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -573.716610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.716610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.042838 (E_RNA) where: Base-Base interactions energy: -427.426 where: short stacking energy: -165.460 Base-Backbone interact. energy: -0.013 local terms energy: -146.604033 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -48.821 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: 310 Temperature: 1.200000 Total energy: -563.088381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.088381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.242553 (E_RNA) where: Base-Base interactions energy: -426.663 where: short stacking energy: -162.475 Base-Backbone interact. energy: -0.044 local terms energy: -136.535359 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -49.301 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: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -570.431526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.431526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.807387 (E_RNA) where: Base-Base interactions energy: -421.048 where: short stacking energy: -159.999 Base-Backbone interact. energy: -0.024 local terms energy: -149.735557 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -550.521895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.521895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.753156 (E_RNA) where: Base-Base interactions energy: -408.607 where: short stacking energy: -157.885 Base-Backbone interact. energy: -0.002 local terms energy: -142.143588 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -545.620838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.620838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.102837 (E_RNA) where: Base-Base interactions energy: -399.392 where: short stacking energy: -155.337 Base-Backbone interact. energy: -0.003 local terms energy: -146.707630 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -48.222 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: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -611.294926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.294926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.729941 (E_RNA) where: Base-Base interactions energy: -443.860 where: short stacking energy: -175.962 Base-Backbone interact. energy: -0.001 local terms energy: -167.869694 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -50.269 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: 311 Temperature: 0.950000 Total energy: -599.127834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.127834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.131657 (E_RNA) where: Base-Base interactions energy: -435.515 where: short stacking energy: -165.577 Base-Backbone interact. energy: -0.011 local terms energy: -163.606096 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -601.829147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.829147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.319698 (E_RNA) where: Base-Base interactions energy: -432.561 where: short stacking energy: -164.029 Base-Backbone interact. energy: -0.598 local terms energy: -169.160493 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -591.171540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.171540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.378843 (E_RNA) where: Base-Base interactions energy: -431.830 where: short stacking energy: -168.152 Base-Backbone interact. energy: -0.009 local terms energy: -160.769291 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -587.080975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.080975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.188523 (E_RNA) where: Base-Base interactions energy: -440.552 where: short stacking energy: -171.159 Base-Backbone interact. energy: -0.001 local terms energy: -147.096808 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -575.614671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.614671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.024651 (E_RNA) where: Base-Base interactions energy: -425.262 where: short stacking energy: -165.759 Base-Backbone interact. energy: 0.352 local terms energy: -151.114557 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -554.290953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.290953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.369604 (E_RNA) where: Base-Base interactions energy: -407.086 where: short stacking energy: -155.131 Base-Backbone interact. energy: -0.011 local terms energy: -147.272540 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -49.343 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: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -566.309362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.309362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.608050 (E_RNA) where: Base-Base interactions energy: -421.928 where: short stacking energy: -161.377 Base-Backbone interact. energy: -0.122 local terms energy: -144.592545 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -555.350901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.350901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.429260 (E_RNA) where: Base-Base interactions energy: -412.276 where: short stacking energy: -154.453 Base-Backbone interact. energy: -0.003 local terms energy: -143.380679 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -548.735141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.735141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.272544 (E_RNA) where: Base-Base interactions energy: -401.511 where: short stacking energy: -154.692 Base-Backbone interact. energy: -0.014 local terms energy: -147.746717 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -46.045 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: 312 Temperature: 0.900000 Total energy: -608.532994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.532994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.950167 (E_RNA) where: Base-Base interactions energy: -447.104 where: short stacking energy: -173.079 Base-Backbone interact. energy: -0.001 local terms energy: -161.845068 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -608.790299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.790299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.210740 (E_RNA) where: Base-Base interactions energy: -444.830 where: short stacking energy: -171.081 Base-Backbone interact. energy: -0.002 local terms energy: -164.378842 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -50.775 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: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -597.923228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.923228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.022904 (E_RNA) where: Base-Base interactions energy: -436.244 where: short stacking energy: -167.561 Base-Backbone interact. energy: 0.975 local terms energy: -162.753956 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -591.595757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.595757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.137385 (E_RNA) where: Base-Base interactions energy: -428.386 where: short stacking energy: -166.336 Base-Backbone interact. energy: 0.115 local terms energy: -163.866442 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -50.585 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: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -582.076370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.076370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.471324 (E_RNA) where: Base-Base interactions energy: -427.975 where: short stacking energy: -168.348 Base-Backbone interact. energy: -0.008 local terms energy: -154.488496 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -581.204197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.204197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.584710 (E_RNA) where: Base-Base interactions energy: -427.052 where: short stacking energy: -167.025 Base-Backbone interact. energy: -0.014 local terms energy: -154.518246 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -574.758897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.758897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.171593 (E_RNA) where: Base-Base interactions energy: -416.613 where: short stacking energy: -159.205 Base-Backbone interact. energy: -0.005 local terms energy: -158.553758 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -49.329 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: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -548.819531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.819531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.138259 (E_RNA) where: Base-Base interactions energy: -409.432 where: short stacking energy: -157.327 Base-Backbone interact. energy: -0.001 local terms energy: -139.704864 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -43.726 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: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -569.721309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.721309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.862364 (E_RNA) where: Base-Base interactions energy: -421.658 where: short stacking energy: -163.610 Base-Backbone interact. energy: -0.002 local terms energy: -148.202870 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -50.663 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: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -549.664290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.664290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.879861 (E_RNA) where: Base-Base interactions energy: -413.497 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.004 local terms energy: -136.379241 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -48.718 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: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -609.728699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.728699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.219067 (E_RNA) where: Base-Base interactions energy: -445.991 where: short stacking energy: -177.556 Base-Backbone interact. energy: -0.002 local terms energy: -164.226117 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -50.721 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: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -602.318048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.318048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.348254 (E_RNA) where: Base-Base interactions energy: -437.577 where: short stacking energy: -177.145 Base-Backbone interact. energy: -0.002 local terms energy: -166.155786 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -609.969946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.969946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.234549 (E_RNA) where: Base-Base interactions energy: -446.545 where: short stacking energy: -172.154 Base-Backbone interact. energy: -0.000 local terms energy: -163.689168 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -47.425 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: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -583.959070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.959070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.320646 (E_RNA) where: Base-Base interactions energy: -424.057 where: short stacking energy: -158.596 Base-Backbone interact. energy: -0.009 local terms energy: -160.254241 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -576.014140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.014140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.317584 (E_RNA) where: Base-Base interactions energy: -428.223 where: short stacking energy: -168.665 Base-Backbone interact. energy: -0.001 local terms energy: -148.093589 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -50.304 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: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -582.950957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.950957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.136014 (E_RNA) where: Base-Base interactions energy: -432.942 where: short stacking energy: -167.479 Base-Backbone interact. energy: -0.576 local terms energy: -149.618058 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -51.726 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: 313 Temperature: 1.200000 Total energy: -567.536904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.536904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.976233 (E_RNA) where: Base-Base interactions energy: -412.382 where: short stacking energy: -162.852 Base-Backbone interact. energy: -0.007 local terms energy: -155.587342 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -51.469 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: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -566.852005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.852005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.100012 (E_RNA) where: Base-Base interactions energy: -416.665 where: short stacking energy: -163.242 Base-Backbone interact. energy: -0.001 local terms energy: -150.434134 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -543.904024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.904024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.838159 (E_RNA) where: Base-Base interactions energy: -414.457 where: short stacking energy: -157.964 Base-Backbone interact. energy: -0.001 local terms energy: -130.379791 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -540.996140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.996140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.485235 (E_RNA) where: Base-Base interactions energy: -393.653 where: short stacking energy: -148.587 Base-Backbone interact. energy: -0.212 local terms energy: -147.619616 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -613.473569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.473569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.965090 (E_RNA) where: Base-Base interactions energy: -452.343 where: short stacking energy: -178.235 Base-Backbone interact. energy: -0.122 local terms energy: -161.500100 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -52.884 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -603.068698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.068698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.225928 (E_RNA) where: Base-Base interactions energy: -437.018 where: short stacking energy: -170.226 Base-Backbone interact. energy: -0.003 local terms energy: -166.204736 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -52.694 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: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -592.362849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.362849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.021170 (E_RNA) where: Base-Base interactions energy: -433.624 where: short stacking energy: -165.371 Base-Backbone interact. energy: -0.009 local terms energy: -159.388209 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -599.255897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.255897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.540892 (E_RNA) where: Base-Base interactions energy: -439.145 where: short stacking energy: -170.612 Base-Backbone interact. energy: 0.062 local terms energy: -160.457911 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -52.635 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -577.629505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.629505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.961578 (E_RNA) where: Base-Base interactions energy: -432.606 where: short stacking energy: -169.541 Base-Backbone interact. energy: -0.005 local terms energy: -145.350233 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -587.897460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.897460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.415605 (E_RNA) where: Base-Base interactions energy: -429.413 where: short stacking energy: -163.755 Base-Backbone interact. energy: -0.158 local terms energy: -158.845171 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -52.402 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -579.712513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.712513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.955866 (E_RNA) where: Base-Base interactions energy: -425.008 where: short stacking energy: -164.066 Base-Backbone interact. energy: -0.009 local terms energy: -154.939055 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -50.000 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: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -570.617959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.617959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.942900 (E_RNA) where: Base-Base interactions energy: -423.157 where: short stacking energy: -166.475 Base-Backbone interact. energy: -0.010 local terms energy: -148.546962 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -552.382172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.382172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.589509 (E_RNA) where: Base-Base interactions energy: -411.034 where: short stacking energy: -156.417 Base-Backbone interact. energy: -0.028 local terms energy: -141.527715 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -536.193097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.193097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.666069 (E_RNA) where: Base-Base interactions energy: -387.693 where: short stacking energy: -152.791 Base-Backbone interact. energy: -0.091 local terms energy: -148.881762 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -46.678 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: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -606.360577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.360577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.569689 (E_RNA) where: Base-Base interactions energy: -448.054 where: short stacking energy: -178.358 Base-Backbone interact. energy: -0.001 local terms energy: -158.514463 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -606.692684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.692684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.999794 (E_RNA) where: Base-Base interactions energy: -442.015 where: short stacking energy: -173.016 Base-Backbone interact. energy: -0.001 local terms energy: -165.917171 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -589.180260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.180260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.607833 (E_RNA) where: Base-Base interactions energy: -433.867 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.003 local terms energy: -155.737936 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -588.444957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.444957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.762150 (E_RNA) where: Base-Base interactions energy: -434.056 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.001 local terms energy: -154.705436 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -580.086683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.086683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.530744 (E_RNA) where: Base-Base interactions energy: -428.440 where: short stacking energy: -164.546 Base-Backbone interact. energy: -0.002 local terms energy: -152.088473 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -49.091 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: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -576.914546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.914546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.409234 (E_RNA) where: Base-Base interactions energy: -427.712 where: short stacking energy: -163.157 Base-Backbone interact. energy: -0.126 local terms energy: -149.571228 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -50.548 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: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -587.437195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.437195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.898079 (E_RNA) where: Base-Base interactions energy: -431.994 where: short stacking energy: -167.734 Base-Backbone interact. energy: -0.005 local terms energy: -155.899536 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -562.908515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.908515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.289102 (E_RNA) where: Base-Base interactions energy: -414.350 where: short stacking energy: -156.904 Base-Backbone interact. energy: -0.001 local terms energy: -148.937900 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -48.444 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: 315 Temperature: 1.300000 Total energy: -554.237223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.237223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.778809 (E_RNA) where: Base-Base interactions energy: -411.470 where: short stacking energy: -150.530 Base-Backbone interact. energy: -0.001 local terms energy: -143.307391 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -45.636 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -543.034605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.034605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.230067 (E_RNA) where: Base-Base interactions energy: -398.727 where: short stacking energy: -156.498 Base-Backbone interact. energy: -0.575 local terms energy: -143.928121 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -45.754 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: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -612.020789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.020789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.375179 (E_RNA) where: Base-Base interactions energy: -447.412 where: short stacking energy: -177.829 Base-Backbone interact. energy: -0.005 local terms energy: -164.958110 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -602.928677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.928677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.265522 (E_RNA) where: Base-Base interactions energy: -443.814 where: short stacking energy: -171.941 Base-Backbone interact. energy: -0.279 local terms energy: -159.171782 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -49.569 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: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -583.920701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.920701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.218508 (E_RNA) where: Base-Base interactions energy: -430.133 where: short stacking energy: -163.881 Base-Backbone interact. energy: -0.001 local terms energy: -154.084041 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -49.894 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: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -587.909311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.909311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.933799 (E_RNA) where: Base-Base interactions energy: -437.366 where: short stacking energy: -168.629 Base-Backbone interact. energy: -0.047 local terms energy: -150.521035 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -581.230415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.230415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.480345 (E_RNA) where: Base-Base interactions energy: -422.994 where: short stacking energy: -163.421 Base-Backbone interact. energy: -0.006 local terms energy: -158.480722 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -48.741 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: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -575.321014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.321014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.570831 (E_RNA) where: Base-Base interactions energy: -410.789 where: short stacking energy: -159.124 Base-Backbone interact. energy: -0.042 local terms energy: -164.739468 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -51.737 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: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -582.088804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.088804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.224925 (E_RNA) where: Base-Base interactions energy: -432.806 where: short stacking energy: -162.631 Base-Backbone interact. energy: -0.002 local terms energy: -149.417664 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -569.802422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.802422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.018043 (E_RNA) where: Base-Base interactions energy: -418.491 where: short stacking energy: -161.083 Base-Backbone interact. energy: -0.003 local terms energy: -151.524161 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -568.955189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.955189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.449713 (E_RNA) where: Base-Base interactions energy: -416.482 where: short stacking energy: -158.892 Base-Backbone interact. energy: -0.005 local terms energy: -152.962347 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -541.822868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.822868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.172753 (E_RNA) where: Base-Base interactions energy: -405.252 where: short stacking energy: -156.324 Base-Backbone interact. energy: -0.002 local terms energy: -137.919061 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -605.499267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.499267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.509850 (E_RNA) where: Base-Base interactions energy: -444.942 where: short stacking energy: -169.151 Base-Backbone interact. energy: -0.041 local terms energy: -160.526269 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -601.577127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.577127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.160722 (E_RNA) where: Base-Base interactions energy: -436.697 where: short stacking energy: -171.712 Base-Backbone interact. energy: -0.211 local terms energy: -165.253044 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -587.935688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.935688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.020016 (E_RNA) where: Base-Base interactions energy: -431.114 where: short stacking energy: -163.916 Base-Backbone interact. energy: -0.001 local terms energy: -156.904431 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -588.776486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.776486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.963577 (E_RNA) where: Base-Base interactions energy: -440.350 where: short stacking energy: -169.116 Base-Backbone interact. energy: -0.122 local terms energy: -148.490868 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -50.578 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: 317 Temperature: 1.100000 Total energy: -576.757589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.757589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.076266 (E_RNA) where: Base-Base interactions energy: -419.771 where: short stacking energy: -158.668 Base-Backbone interact. energy: -0.040 local terms energy: -157.264582 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -48.882 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: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -574.929154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.929154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.005410 (E_RNA) where: Base-Base interactions energy: -419.436 where: short stacking energy: -151.361 Base-Backbone interact. energy: -0.000 local terms energy: -155.569249 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -564.198182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.198182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.813306 (E_RNA) where: Base-Base interactions energy: -429.344 where: short stacking energy: -164.028 Base-Backbone interact. energy: -0.479 local terms energy: -135.652040 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -569.072564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.072564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.295885 (E_RNA) where: Base-Base interactions energy: -416.540 where: short stacking energy: -157.351 Base-Backbone interact. energy: -0.002 local terms energy: -152.864293 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -52.178 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -548.134779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.134779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.074887 (E_RNA) where: Base-Base interactions energy: -422.344 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.001 local terms energy: -126.730730 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -44.872 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -545.715743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.715743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.549773 (E_RNA) where: Base-Base interactions energy: -408.502 where: short stacking energy: -154.103 Base-Backbone interact. energy: -0.041 local terms energy: -138.006658 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -610.008584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.008584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.064869 (E_RNA) where: Base-Base interactions energy: -444.267 where: short stacking energy: -170.483 Base-Backbone interact. energy: -0.002 local terms energy: -165.795054 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -51.872 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: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -592.496383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.496383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.645793 (E_RNA) where: Base-Base interactions energy: -437.857 where: short stacking energy: -170.891 Base-Backbone interact. energy: -0.001 local terms energy: -154.787620 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -594.541360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.541360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.787711 (E_RNA) where: Base-Base interactions energy: -436.909 where: short stacking energy: -171.843 Base-Backbone interact. energy: -0.001 local terms energy: -157.877759 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -51.257 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: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -581.545930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.545930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.847806 (E_RNA) where: Base-Base interactions energy: -437.894 where: short stacking energy: -168.015 Base-Backbone interact. energy: -0.291 local terms energy: -143.663137 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -46.179 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: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -580.919205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.919205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.238213 (E_RNA) where: Base-Base interactions energy: -423.871 where: short stacking energy: -160.981 Base-Backbone interact. energy: -0.001 local terms energy: -157.366546 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -48.466 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: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -579.426542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.426542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.725840 (E_RNA) where: Base-Base interactions energy: -424.759 where: short stacking energy: -165.767 Base-Backbone interact. energy: -0.001 local terms energy: -154.965994 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -51.016 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: 318 Temperature: 1.200000 Total energy: -565.901761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.901761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.996090 (E_RNA) where: Base-Base interactions energy: -426.517 where: short stacking energy: -162.167 Base-Backbone interact. energy: 1.493 local terms energy: -143.279965 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.308 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -553.910270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.910270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.157505 (E_RNA) where: Base-Base interactions energy: -403.681 where: short stacking energy: -149.276 Base-Backbone interact. energy: 1.255 local terms energy: -151.731441 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -48.507 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: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -550.074428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.074428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.759291 (E_RNA) where: Base-Base interactions energy: -406.525 where: short stacking energy: -159.059 Base-Backbone interact. energy: -0.623 local terms energy: -143.611693 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -47.275 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: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -532.447083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.447083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.754370 (E_RNA) where: Base-Base interactions energy: -398.361 where: short stacking energy: -150.136 Base-Backbone interact. energy: -0.156 local terms energy: -134.237452 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -46.962 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: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -612.666781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.666781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.811014 (E_RNA) where: Base-Base interactions energy: -440.439 where: short stacking energy: -169.929 Base-Backbone interact. energy: -0.000 local terms energy: -172.371752 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -48.836 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: 319 Temperature: 0.950000 Total energy: -601.598359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.598359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.958135 (E_RNA) where: Base-Base interactions energy: -443.895 where: short stacking energy: -171.384 Base-Backbone interact. energy: -0.157 local terms energy: -157.906535 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -49.399 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: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -588.893395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.893395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.097773 (E_RNA) where: Base-Base interactions energy: -433.181 where: short stacking energy: -160.402 Base-Backbone interact. energy: -0.001 local terms energy: -155.915988 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -581.054384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.054384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.278358 (E_RNA) where: Base-Base interactions energy: -435.309 where: short stacking energy: -172.875 Base-Backbone interact. energy: -0.005 local terms energy: -146.154812 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -577.643897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.643897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.872091 (E_RNA) where: Base-Base interactions energy: -428.834 where: short stacking energy: -161.863 Base-Backbone interact. energy: -0.001 local terms energy: -149.037136 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -47.239 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: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -578.150654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.150654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.358956 (E_RNA) where: Base-Base interactions energy: -426.768 where: short stacking energy: -162.027 Base-Backbone interact. energy: -0.002 local terms energy: -153.464525 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.875 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -552.429244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.429244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.961051 (E_RNA) where: Base-Base interactions energy: -409.761 where: short stacking energy: -155.595 Base-Backbone interact. energy: 1.124 local terms energy: -144.324313 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -47.688 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: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -557.049715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.049715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.176024 (E_RNA) where: Base-Base interactions energy: -414.284 where: short stacking energy: -154.184 Base-Backbone interact. energy: -0.374 local terms energy: -142.517319 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -551.595572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.595572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.057472 (E_RNA) where: Base-Base interactions energy: -408.956 where: short stacking energy: -156.540 Base-Backbone interact. energy: 0.484 local terms energy: -143.603305 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -548.375598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.375598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.741944 (E_RNA) where: Base-Base interactions energy: -410.153 where: short stacking energy: -153.649 Base-Backbone interact. energy: -0.002 local terms energy: -138.586316 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -604.642650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.642650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.690480 (E_RNA) where: Base-Base interactions energy: -438.057 where: short stacking energy: -166.664 Base-Backbone interact. energy: -0.007 local terms energy: -166.626658 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -51.387 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: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -600.652098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.652098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.219993 (E_RNA) where: Base-Base interactions energy: -433.784 where: short stacking energy: -166.360 Base-Backbone interact. energy: -0.000 local terms energy: -167.436156 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -50.819 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: 3, replica: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -588.234146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.234146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.572346 (E_RNA) where: Base-Base interactions energy: -426.846 where: short stacking energy: -164.478 Base-Backbone interact. energy: -0.004 local terms energy: -162.414034 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -585.617594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.617594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.729364 (E_RNA) where: Base-Base interactions energy: -423.844 where: short stacking energy: -163.050 Base-Backbone interact. energy: -0.002 local terms energy: -161.883008 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -50.230 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: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -578.089018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.089018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.297830 (E_RNA) where: Base-Base interactions energy: -434.537 where: short stacking energy: -163.325 Base-Backbone interact. energy: -0.003 local terms energy: -143.758100 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -576.288468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.288468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.171309 (E_RNA) where: Base-Base interactions energy: -422.608 where: short stacking energy: -160.379 Base-Backbone interact. energy: -0.296 local terms energy: -154.378767 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -552.565441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.565441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.967028 (E_RNA) where: Base-Base interactions energy: -407.669 where: short stacking energy: -154.972 Base-Backbone interact. energy: 1.463 local terms energy: -146.760317 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -554.466185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.466185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.895451 (E_RNA) where: Base-Base interactions energy: -407.417 where: short stacking energy: -152.766 Base-Backbone interact. energy: -0.122 local terms energy: -147.356420 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -548.569540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.569540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.943064 (E_RNA) where: Base-Base interactions energy: -402.000 where: short stacking energy: -157.729 Base-Backbone interact. energy: -0.005 local terms energy: -146.938047 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -547.465497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.465497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.814297 (E_RNA) where: Base-Base interactions energy: -415.230 where: short stacking energy: -159.174 Base-Backbone interact. energy: 1.246 local terms energy: -134.225150 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -603.298373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.298373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.316268 (E_RNA) where: Base-Base interactions energy: -444.426 where: short stacking energy: -167.413 Base-Backbone interact. energy: -0.001 local terms energy: -158.889326 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -49.861 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: 321 Temperature: 0.950000 Total energy: -593.225796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.225796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.592354 (E_RNA) where: Base-Base interactions energy: -438.948 where: short stacking energy: -165.713 Base-Backbone interact. energy: -0.005 local terms energy: -155.140777 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -605.125867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.125867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.404389 (E_RNA) where: Base-Base interactions energy: -443.017 where: short stacking energy: -170.232 Base-Backbone interact. energy: -0.000 local terms energy: -162.386596 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -52.442 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: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -595.346742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.346742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.740681 (E_RNA) where: Base-Base interactions energy: -438.353 where: short stacking energy: -168.875 Base-Backbone interact. energy: -0.001 local terms energy: -157.386186 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -583.302214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.302214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.450588 (E_RNA) where: Base-Base interactions energy: -436.680 where: short stacking energy: -168.893 Base-Backbone interact. energy: -0.001 local terms energy: -146.769756 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -49.820 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: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -593.608552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.608552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.007993 (E_RNA) where: Base-Base interactions energy: -426.477 where: short stacking energy: -168.505 Base-Backbone interact. energy: -0.001 local terms energy: -167.529329 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -25.119 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: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -563.402891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.402891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.758939 (E_RNA) where: Base-Base interactions energy: -416.901 where: short stacking energy: -162.709 Base-Backbone interact. energy: -0.010 local terms energy: -146.848170 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -47.967 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: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -565.653996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.653996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.828314 (E_RNA) where: Base-Base interactions energy: -422.695 where: short stacking energy: -160.393 Base-Backbone interact. energy: -0.000 local terms energy: -143.132886 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -552.806986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.806986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.516849 (E_RNA) where: Base-Base interactions energy: -415.743 where: short stacking energy: -160.622 Base-Backbone interact. energy: -0.002 local terms energy: -137.772013 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -546.546985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.546985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.387319 (E_RNA) where: Base-Base interactions energy: -402.280 where: short stacking energy: -157.342 Base-Backbone interact. energy: -0.006 local terms energy: -145.100589 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -598.060611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.060611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.485416 (E_RNA) where: Base-Base interactions energy: -441.828 where: short stacking energy: -173.913 Base-Backbone interact. energy: -0.000 local terms energy: -156.656918 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -47.743 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: 322 Temperature: 0.950000 Total energy: -598.610215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.610215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.853904 (E_RNA) where: Base-Base interactions energy: -434.348 where: short stacking energy: -165.757 Base-Backbone interact. energy: -0.001 local terms energy: -164.505769 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -615.634522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.634522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.786237 (E_RNA) where: Base-Base interactions energy: -446.681 where: short stacking energy: -172.279 Base-Backbone interact. energy: -0.001 local terms energy: -169.591854 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -590.546361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.546361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.766344 (E_RNA) where: Base-Base interactions energy: -426.925 where: short stacking energy: -162.687 Base-Backbone interact. energy: -0.001 local terms energy: -163.840005 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -584.768275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.768275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.896620 (E_RNA) where: Base-Base interactions energy: -434.099 where: short stacking energy: -168.188 Base-Backbone interact. energy: -0.002 local terms energy: -150.795169 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -51.396 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: 322 Temperature: 1.150000 Total energy: -577.932924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.932924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.239587 (E_RNA) where: Base-Base interactions energy: -422.380 where: short stacking energy: -158.477 Base-Backbone interact. energy: -0.003 local terms energy: -155.856888 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -566.498477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.498477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.077873 (E_RNA) where: Base-Base interactions energy: -425.035 where: short stacking energy: -163.414 Base-Backbone interact. energy: -0.606 local terms energy: -141.436738 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -553.764421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.764421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.767947 (E_RNA) where: Base-Base interactions energy: -406.268 where: short stacking energy: -159.975 Base-Backbone interact. energy: -0.004 local terms energy: -149.800505 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -559.495713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.495713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.986500 (E_RNA) where: Base-Base interactions energy: -419.246 where: short stacking energy: -160.967 Base-Backbone interact. energy: -0.001 local terms energy: -140.739195 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -46.693 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: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -545.141638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.141638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.845546 (E_RNA) where: Base-Base interactions energy: -402.347 where: short stacking energy: -156.649 Base-Backbone interact. energy: -0.002 local terms energy: -143.496720 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -51.822 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -604.923524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.923524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.268684 (E_RNA) where: Base-Base interactions energy: -447.417 where: short stacking energy: -178.673 Base-Backbone interact. energy: -0.001 local terms energy: -157.850433 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -604.196999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.196999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.275738 (E_RNA) where: Base-Base interactions energy: -445.873 where: short stacking energy: -173.172 Base-Backbone interact. energy: -0.000 local terms energy: -158.402158 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -48.785 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: 323 Temperature: 1.000000 Total energy: -593.820626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.820626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.228318 (E_RNA) where: Base-Base interactions energy: -435.209 where: short stacking energy: -169.042 Base-Backbone interact. energy: -0.001 local terms energy: -159.017857 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -596.550588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.550588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.702639 (E_RNA) where: Base-Base interactions energy: -432.690 where: short stacking energy: -167.733 Base-Backbone interact. energy: -0.000 local terms energy: -164.012564 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -51.553 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: 323 Temperature: 1.100000 Total energy: -589.307054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.307054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.391231 (E_RNA) where: Base-Base interactions energy: -435.339 where: short stacking energy: -169.123 Base-Backbone interact. energy: -0.004 local terms energy: -154.048719 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -575.804044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.804044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.917804 (E_RNA) where: Base-Base interactions energy: -434.388 where: short stacking energy: -165.278 Base-Backbone interact. energy: -0.292 local terms energy: -141.237437 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -49.517 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: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -559.647242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.647242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.810140 (E_RNA) where: Base-Base interactions energy: -418.950 where: short stacking energy: -158.748 Base-Backbone interact. energy: -0.003 local terms energy: -140.857165 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -564.969820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.969820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.109319 (E_RNA) where: Base-Base interactions energy: -423.405 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.123 local terms energy: -141.581524 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -48.841 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: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -553.194752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.194752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.854397 (E_RNA) where: Base-Base interactions energy: -419.997 where: short stacking energy: -161.189 Base-Backbone interact. energy: -0.046 local terms energy: -133.811398 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -9.519 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -544.550055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.550055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.866921 (E_RNA) where: Base-Base interactions energy: -419.195 where: short stacking energy: -158.955 Base-Backbone interact. energy: -0.005 local terms energy: -125.831670 where: bonds (distance) C4'-P energy: -10.926 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -609.815071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.815071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.979686 (E_RNA) where: Base-Base interactions energy: -440.561 where: short stacking energy: -171.352 Base-Backbone interact. energy: -0.588 local terms energy: -168.830712 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -600.827020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.827020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.916782 (E_RNA) where: Base-Base interactions energy: -440.340 where: short stacking energy: -165.946 Base-Backbone interact. energy: -0.123 local terms energy: -160.466549 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -599.802885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.802885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.201016 (E_RNA) where: Base-Base interactions energy: -434.580 where: short stacking energy: -168.740 Base-Backbone interact. energy: -0.001 local terms energy: -165.717529 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -589.335947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.335947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.875547 (E_RNA) where: Base-Base interactions energy: -437.055 where: short stacking energy: -172.636 Base-Backbone interact. energy: -0.002 local terms energy: -152.818168 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -579.886747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.886747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.186988 (E_RNA) where: Base-Base interactions energy: -436.060 where: short stacking energy: -166.725 Base-Backbone interact. energy: -0.000 local terms energy: -144.126250 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -589.816557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.816557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.075831 (E_RNA) where: Base-Base interactions energy: -435.963 where: short stacking energy: -170.067 Base-Backbone interact. energy: -0.008 local terms energy: -154.104538 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -50.467 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: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -566.004672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.004672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.439269 (E_RNA) where: Base-Base interactions energy: -413.408 where: short stacking energy: -159.034 Base-Backbone interact. energy: -0.001 local terms energy: -153.030721 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -558.054574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.054574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.556189 (E_RNA) where: Base-Base interactions energy: -412.686 where: short stacking energy: -156.917 Base-Backbone interact. energy: -0.012 local terms energy: -145.858414 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -48.986 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: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -541.767715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.767715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.424358 (E_RNA) where: Base-Base interactions energy: -403.051 where: short stacking energy: -152.195 Base-Backbone interact. energy: -0.480 local terms energy: -139.613529 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -542.080316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.080316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.870686 (E_RNA) where: Base-Base interactions energy: -392.006 where: short stacking energy: -149.288 Base-Backbone interact. energy: -0.012 local terms energy: -150.852515 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -613.934812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.934812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.418926 (E_RNA) where: Base-Base interactions energy: -440.623 where: short stacking energy: -173.410 Base-Backbone interact. energy: -0.001 local terms energy: -173.794970 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -601.158098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.158098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.244172 (E_RNA) where: Base-Base interactions energy: -441.610 where: short stacking energy: -168.754 Base-Backbone interact. energy: -0.001 local terms energy: -159.632671 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -586.561197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.561197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.801417 (E_RNA) where: Base-Base interactions energy: -423.453 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.010 local terms energy: -163.338204 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -51.127 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: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -590.426836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.426836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.836540 (E_RNA) where: Base-Base interactions energy: -429.407 where: short stacking energy: -164.088 Base-Backbone interact. energy: -0.042 local terms energy: -161.387491 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -573.575386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.575386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.729100 (E_RNA) where: Base-Base interactions energy: -423.959 where: short stacking energy: -162.419 Base-Backbone interact. energy: -0.002 local terms energy: -149.768597 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -574.477661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.477661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.864014 (E_RNA) where: Base-Base interactions energy: -429.993 where: short stacking energy: -163.184 Base-Backbone interact. energy: -0.055 local terms energy: -145.506615 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -569.413648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.413648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.727777 (E_RNA) where: Base-Base interactions energy: -418.128 where: short stacking energy: -159.815 Base-Backbone interact. energy: -0.042 local terms energy: -151.557204 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -555.126360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.126360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.421361 (E_RNA) where: Base-Base interactions energy: -417.279 where: short stacking energy: -161.101 Base-Backbone interact. energy: -0.002 local terms energy: -138.140043 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -543.827522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.827522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.048358 (E_RNA) where: Base-Base interactions energy: -403.670 where: short stacking energy: -156.697 Base-Backbone interact. energy: -0.346 local terms energy: -142.974720 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.943 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -542.140451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.140451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.717711 (E_RNA) where: Base-Base interactions energy: -404.530 where: short stacking energy: -159.782 Base-Backbone interact. energy: -0.578 local terms energy: -137.609306 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -46.425 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: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -607.081805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.081805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.163899 (E_RNA) where: Base-Base interactions energy: -438.914 where: short stacking energy: -167.453 Base-Backbone interact. energy: -0.002 local terms energy: -168.247895 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -603.208174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.208174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.394422 (E_RNA) where: Base-Base interactions energy: -443.078 where: short stacking energy: -171.792 Base-Backbone interact. energy: -0.240 local terms energy: -160.076407 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -50.113 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: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -597.319354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.319354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.432275 (E_RNA) where: Base-Base interactions energy: -441.662 where: short stacking energy: -170.960 Base-Backbone interact. energy: -0.000 local terms energy: -155.770465 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -586.979580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.979580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.111134 (E_RNA) where: Base-Base interactions energy: -426.337 where: short stacking energy: -165.303 Base-Backbone interact. energy: -0.003 local terms energy: -160.771174 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -50.383 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: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -590.305019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.305019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.368889 (E_RNA) where: Base-Base interactions energy: -435.593 where: short stacking energy: -168.211 Base-Backbone interact. energy: -0.008 local terms energy: -154.851453 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -565.195216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.195216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.388807 (E_RNA) where: Base-Base interactions energy: -425.300 where: short stacking energy: -162.874 Base-Backbone interact. energy: -0.000 local terms energy: -140.088694 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -567.562838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.562838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.859167 (E_RNA) where: Base-Base interactions energy: -425.863 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.044 local terms energy: -141.951629 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -568.700498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.700498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.868127 (E_RNA) where: Base-Base interactions energy: -427.253 where: short stacking energy: -169.766 Base-Backbone interact. energy: -0.008 local terms energy: -141.607074 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -46.866 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: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -541.476426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.476426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.111834 (E_RNA) where: Base-Base interactions energy: -404.404 where: short stacking energy: -152.122 Base-Backbone interact. energy: -0.008 local terms energy: -137.733966 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -532.331500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.331500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.484727 (E_RNA) where: Base-Base interactions energy: -401.881 where: short stacking energy: -154.810 Base-Backbone interact. energy: -0.003 local terms energy: -136.239726 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: 4.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.639 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -609.361401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.361401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.698118 (E_RNA) where: Base-Base interactions energy: -445.831 where: short stacking energy: -171.770 Base-Backbone interact. energy: -0.001 local terms energy: -164.740043 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -600.931132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.931132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.997569 (E_RNA) where: Base-Base interactions energy: -442.081 where: short stacking energy: -171.331 Base-Backbone interact. energy: -0.001 local terms energy: -158.915044 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -49.789 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: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -600.969438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.969438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.472636 (E_RNA) where: Base-Base interactions energy: -440.586 where: short stacking energy: -171.233 Base-Backbone interact. energy: -0.239 local terms energy: -160.647988 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -593.360028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.360028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.703877 (E_RNA) where: Base-Base interactions energy: -436.859 where: short stacking energy: -168.567 Base-Backbone interact. energy: -0.017 local terms energy: -156.874143 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -576.435376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.435376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.645491 (E_RNA) where: Base-Base interactions energy: -424.557 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.002 local terms energy: -152.086755 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -579.497551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.497551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.738433 (E_RNA) where: Base-Base interactions energy: -418.640 where: short stacking energy: -155.195 Base-Backbone interact. energy: -0.013 local terms energy: -161.084737 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -569.622431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.622431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.896426 (E_RNA) where: Base-Base interactions energy: -433.495 where: short stacking energy: -161.603 Base-Backbone interact. energy: -0.005 local terms energy: -136.395907 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -50.187 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: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -542.355894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.355894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.513094 (E_RNA) where: Base-Base interactions energy: -413.825 where: short stacking energy: -153.146 Base-Backbone interact. energy: 0.318 local terms energy: -129.005832 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -550.599367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.599367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.820322 (E_RNA) where: Base-Base interactions energy: -400.474 where: short stacking energy: -151.623 Base-Backbone interact. energy: -0.217 local terms energy: -150.129376 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -564.784267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.784267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.307240 (E_RNA) where: Base-Base interactions energy: -426.855 where: short stacking energy: -164.305 Base-Backbone interact. energy: -0.004 local terms energy: -139.053700 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -606.101713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.101713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.759850 (E_RNA) where: Base-Base interactions energy: -440.007 where: short stacking energy: -172.502 Base-Backbone interact. energy: -0.001 local terms energy: -166.751941 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -606.901962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.901962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.057927 (E_RNA) where: Base-Base interactions energy: -443.835 where: short stacking energy: -173.187 Base-Backbone interact. energy: -0.000 local terms energy: -163.451083 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -602.860984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.860984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.336316 (E_RNA) where: Base-Base interactions energy: -441.006 where: short stacking energy: -172.317 Base-Backbone interact. energy: -0.000 local terms energy: -162.448993 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -575.548888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.548888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.642929 (E_RNA) where: Base-Base interactions energy: -440.754 where: short stacking energy: -169.489 Base-Backbone interact. energy: -0.003 local terms energy: -134.885654 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -47.457 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: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -585.780730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.780730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.854990 (E_RNA) where: Base-Base interactions energy: -432.646 where: short stacking energy: -170.191 Base-Backbone interact. energy: -0.044 local terms energy: -153.164720 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -48.115 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: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -572.754466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.754466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.501564 (E_RNA) where: Base-Base interactions energy: -429.607 where: short stacking energy: -166.622 Base-Backbone interact. energy: -0.001 local terms energy: -143.893245 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -567.715019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.715019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.970463 (E_RNA) where: Base-Base interactions energy: -412.384 where: short stacking energy: -161.274 Base-Backbone interact. energy: -0.126 local terms energy: -156.460838 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -542.121557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.121557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.350859 (E_RNA) where: Base-Base interactions energy: -409.061 where: short stacking energy: -151.365 Base-Backbone interact. energy: -0.002 local terms energy: -133.287728 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -533.224236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.224236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.985163 (E_RNA) where: Base-Base interactions energy: -405.858 where: short stacking energy: -156.516 Base-Backbone interact. energy: -0.157 local terms energy: -127.970399 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -10.486 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -549.092965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.092965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.587564 (E_RNA) where: Base-Base interactions energy: -413.459 where: short stacking energy: -158.223 Base-Backbone interact. energy: -0.004 local terms energy: -136.294911 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -614.775865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.775865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.958421 (E_RNA) where: Base-Base interactions energy: -447.459 where: short stacking energy: -173.218 Base-Backbone interact. energy: -0.003 local terms energy: -167.496499 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -606.201846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.201846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.413863 (E_RNA) where: Base-Base interactions energy: -442.793 where: short stacking energy: -168.793 Base-Backbone interact. energy: -0.000 local terms energy: -163.881339 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -605.259102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.259102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.292840 (E_RNA) where: Base-Base interactions energy: -442.593 where: short stacking energy: -171.179 Base-Backbone interact. energy: 0.050 local terms energy: -162.749330 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -49.456 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: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -589.430702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.430702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.646031 (E_RNA) where: Base-Base interactions energy: -437.298 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.000 local terms energy: -152.347766 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -582.469481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.469481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.841181 (E_RNA) where: Base-Base interactions energy: -432.620 where: short stacking energy: -168.775 Base-Backbone interact. energy: -0.240 local terms energy: -151.098065 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -578.561347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.561347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.851216 (E_RNA) where: Base-Base interactions energy: -427.195 where: short stacking energy: -164.857 Base-Backbone interact. energy: -0.001 local terms energy: -151.655200 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -578.309599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.309599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.565892 (E_RNA) where: Base-Base interactions energy: -426.299 where: short stacking energy: -163.709 Base-Backbone interact. energy: -0.004 local terms energy: -152.262843 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -537.870327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.870327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.161304 (E_RNA) where: Base-Base interactions energy: -411.262 where: short stacking energy: -154.881 Base-Backbone interact. energy: -0.023 local terms energy: -126.893466 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.291 (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: 329 Temperature: 1.300000 Total energy: -541.410144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.410144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.587880 (E_RNA) where: Base-Base interactions energy: -415.786 where: short stacking energy: -158.309 Base-Backbone interact. energy: -0.001 local terms energy: -126.016531 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -546.221690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.221690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.789440 (E_RNA) where: Base-Base interactions energy: -410.304 where: short stacking energy: -159.915 Base-Backbone interact. energy: -0.467 local terms energy: -136.018503 where: bonds (distance) C4'-P energy: -11.621 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -45.893 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -609.802961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.802961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.080883 (E_RNA) where: Base-Base interactions energy: -448.191 where: short stacking energy: -175.602 Base-Backbone interact. energy: -0.156 local terms energy: -161.734309 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -36.571 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -53.074 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: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -603.761970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.761970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.034817 (E_RNA) where: Base-Base interactions energy: -447.955 where: short stacking energy: -175.210 Base-Backbone interact. energy: -0.168 local terms energy: -155.912264 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -51.198 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: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -596.582381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.582381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.842409 (E_RNA) where: Base-Base interactions energy: -438.894 where: short stacking energy: -173.772 Base-Backbone interact. energy: -0.001 local terms energy: -157.946496 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -581.147344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.147344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.508664 (E_RNA) where: Base-Base interactions energy: -430.782 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.003 local terms energy: -150.723794 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -44.632 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -587.771150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.771150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.053350 (E_RNA) where: Base-Base interactions energy: -436.080 where: short stacking energy: -169.682 Base-Backbone interact. energy: -0.001 local terms energy: -151.972301 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -575.141558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.141558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.916199 (E_RNA) where: Base-Base interactions energy: -431.794 where: short stacking energy: -169.678 Base-Backbone interact. energy: -0.002 local terms energy: -144.120396 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -49.767 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: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -565.892280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.892280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.225670 (E_RNA) where: Base-Base interactions energy: -422.151 where: short stacking energy: -161.029 Base-Backbone interact. energy: -0.002 local terms energy: -144.073083 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -49.340 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: 330 Temperature: 1.250000 Total energy: -550.192233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.192233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.494478 (E_RNA) where: Base-Base interactions energy: -407.285 where: short stacking energy: -147.613 Base-Backbone interact. energy: -0.013 local terms energy: -145.151963 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.956 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -553.347190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.347190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.764499 (E_RNA) where: Base-Base interactions energy: -415.181 where: short stacking energy: -156.465 Base-Backbone interact. energy: 1.474 local terms energy: -140.058014 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -534.684837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.684837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.855783 (E_RNA) where: Base-Base interactions energy: -394.453 where: short stacking energy: -148.098 Base-Backbone interact. energy: -0.216 local terms energy: -140.812368 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -604.827189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.827189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.339193 (E_RNA) where: Base-Base interactions energy: -435.923 where: short stacking energy: -168.252 Base-Backbone interact. energy: -0.002 local terms energy: -169.414913 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -34.759 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -604.738345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.738345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.927450 (E_RNA) where: Base-Base interactions energy: -441.934 where: short stacking energy: -171.165 Base-Backbone interact. energy: -0.010 local terms energy: -162.983647 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -51.643 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: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -593.089331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.089331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.136310 (E_RNA) where: Base-Base interactions energy: -445.035 where: short stacking energy: -169.204 Base-Backbone interact. energy: -0.004 local terms energy: -148.097423 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -594.211495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.211495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.400635 (E_RNA) where: Base-Base interactions energy: -429.701 where: short stacking energy: -165.523 Base-Backbone interact. energy: -0.008 local terms energy: -164.692062 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -47.976 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: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -579.392232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.392232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.685787 (E_RNA) where: Base-Base interactions energy: -426.707 where: short stacking energy: -165.898 Base-Backbone interact. energy: -0.052 local terms energy: -152.926957 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -50.615 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: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -584.230711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.230711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.515417 (E_RNA) where: Base-Base interactions energy: -429.345 where: short stacking energy: -163.573 Base-Backbone interact. energy: -0.238 local terms energy: -154.932291 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -567.042260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.042260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.606698 (E_RNA) where: Base-Base interactions energy: -415.464 where: short stacking energy: -156.327 Base-Backbone interact. energy: -0.004 local terms energy: -152.138817 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -561.742273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.742273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.195903 (E_RNA) where: Base-Base interactions energy: -412.602 where: short stacking energy: -157.094 Base-Backbone interact. energy: -0.085 local terms energy: -149.509009 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -46.659 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: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -555.237746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.237746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.628127 (E_RNA) where: Base-Base interactions energy: -410.533 where: short stacking energy: -152.386 Base-Backbone interact. energy: -0.002 local terms energy: -145.093467 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -546.450874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.450874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.829819 (E_RNA) where: Base-Base interactions energy: -415.566 where: short stacking energy: -159.683 Base-Backbone interact. energy: -0.044 local terms energy: -131.219440 where: bonds (distance) C4'-P energy: -12.072 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -49.019 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: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -609.236965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.236965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.666766 (E_RNA) where: Base-Base interactions energy: -442.850 where: short stacking energy: -170.799 Base-Backbone interact. energy: -0.002 local terms energy: -166.814105 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -50.742 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: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -601.148998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.148998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.324157 (E_RNA) where: Base-Base interactions energy: -436.654 where: short stacking energy: -168.137 Base-Backbone interact. energy: -0.042 local terms energy: -164.628388 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -48.130 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: 332 Temperature: 1.000000 Total energy: -596.749386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.749386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.948756 (E_RNA) where: Base-Base interactions energy: -435.844 where: short stacking energy: -167.180 Base-Backbone interact. energy: -0.191 local terms energy: -160.913948 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -593.430323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.430323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.619666 (E_RNA) where: Base-Base interactions energy: -433.183 where: short stacking energy: -169.797 Base-Backbone interact. energy: -0.001 local terms energy: -160.436052 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -50.436 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: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -585.053092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.053092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.184586 (E_RNA) where: Base-Base interactions energy: -433.850 where: short stacking energy: -162.180 Base-Backbone interact. energy: -0.006 local terms energy: -151.329149 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -574.841354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.841354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.921355 (E_RNA) where: Base-Base interactions energy: -434.749 where: short stacking energy: -166.195 Base-Backbone interact. energy: 0.784 local terms energy: -140.955972 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -47.730 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: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -575.360591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.360591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.908365 (E_RNA) where: Base-Base interactions energy: -422.934 where: short stacking energy: -164.492 Base-Backbone interact. energy: -0.076 local terms energy: -152.898516 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -49.366 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: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -557.084237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.084237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.636244 (E_RNA) where: Base-Base interactions energy: -413.077 where: short stacking energy: -156.782 Base-Backbone interact. energy: -0.005 local terms energy: -144.554704 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -45.667 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: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -540.218840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.218840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.584678 (E_RNA) where: Base-Base interactions energy: -407.404 where: short stacking energy: -156.918 Base-Backbone interact. energy: -0.003 local terms energy: -133.178408 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -47.265 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: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -544.012401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.012401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.304352 (E_RNA) where: Base-Base interactions energy: -405.376 where: short stacking energy: -161.824 Base-Backbone interact. energy: -0.037 local terms energy: -138.891900 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -607.095119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.095119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.271315 (E_RNA) where: Base-Base interactions energy: -440.498 where: short stacking energy: -172.582 Base-Backbone interact. energy: -0.003 local terms energy: -166.769995 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -51.759 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: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -597.049674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.049674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.147177 (E_RNA) where: Base-Base interactions energy: -435.550 where: short stacking energy: -172.347 Base-Backbone interact. energy: -0.157 local terms energy: -161.946383 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -589.655619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.655619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.099608 (E_RNA) where: Base-Base interactions energy: -425.307 where: short stacking energy: -163.057 Base-Backbone interact. energy: -0.000 local terms energy: -164.792442 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -50.420 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: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -591.194933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.194933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.269702 (E_RNA) where: Base-Base interactions energy: -431.835 where: short stacking energy: -166.099 Base-Backbone interact. energy: -0.002 local terms energy: -159.432709 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -577.676706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.676706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.222717 (E_RNA) where: Base-Base interactions energy: -420.294 where: short stacking energy: -163.875 Base-Backbone interact. energy: -0.045 local terms energy: -157.883333 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -564.060370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.060370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.342489 (E_RNA) where: Base-Base interactions energy: -420.992 where: short stacking energy: -159.916 Base-Backbone interact. energy: -0.929 local terms energy: -142.421776 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -47.899 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: 333 Temperature: 1.200000 Total energy: -584.179836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.179836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.278523 (E_RNA) where: Base-Base interactions energy: -445.632 where: short stacking energy: -172.570 Base-Backbone interact. energy: -0.002 local terms energy: -138.644181 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -554.514153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.514153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.833856 (E_RNA) where: Base-Base interactions energy: -415.376 where: short stacking energy: -160.101 Base-Backbone interact. energy: -0.016 local terms energy: -139.441536 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -518.332188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.332188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.920673 (E_RNA) where: Base-Base interactions energy: -395.407 where: short stacking energy: -145.768 Base-Backbone interact. energy: 0.181 local terms energy: -126.707674 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -44.144 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.013 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -549.362130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.362130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.742674 (E_RNA) where: Base-Base interactions energy: -404.237 where: short stacking energy: -150.287 Base-Backbone interact. energy: -0.041 local terms energy: -145.481915 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.381 (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: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -610.665753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.665753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.709501 (E_RNA) where: Base-Base interactions energy: -449.526 where: short stacking energy: -177.496 Base-Backbone interact. energy: -0.003 local terms energy: -161.181077 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -50.900 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: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -605.256635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.256635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.426563 (E_RNA) where: Base-Base interactions energy: -441.769 where: short stacking energy: -173.306 Base-Backbone interact. energy: -0.005 local terms energy: -163.653132 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -52.335 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -589.723354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.723354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.862978 (E_RNA) where: Base-Base interactions energy: -428.333 where: short stacking energy: -161.619 Base-Backbone interact. energy: -0.001 local terms energy: -161.528900 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -50.264 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: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -592.782206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.782206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.056966 (E_RNA) where: Base-Base interactions energy: -438.736 where: short stacking energy: -169.409 Base-Backbone interact. energy: -0.001 local terms energy: -154.320093 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -574.418216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.418216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.534700 (E_RNA) where: Base-Base interactions energy: -432.313 where: short stacking energy: -164.289 Base-Backbone interact. energy: -0.010 local terms energy: -142.211943 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -569.226481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.226481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.045156 (E_RNA) where: Base-Base interactions energy: -416.256 where: short stacking energy: -161.588 Base-Backbone interact. energy: -0.042 local terms energy: -153.862264 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -568.722054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.722054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.262514 (E_RNA) where: Base-Base interactions energy: -419.273 where: short stacking energy: -161.668 Base-Backbone interact. energy: -0.353 local terms energy: -149.636846 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -49.088 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: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -568.185324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.185324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.452102 (E_RNA) where: Base-Base interactions energy: -420.171 where: short stacking energy: -162.813 Base-Backbone interact. energy: -0.002 local terms energy: -148.279068 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -48.687 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: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -559.655337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.655337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.960499 (E_RNA) where: Base-Base interactions energy: -420.269 where: short stacking energy: -160.085 Base-Backbone interact. energy: -0.004 local terms energy: -140.063225 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -548.194465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.194465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.715905 (E_RNA) where: Base-Base interactions energy: -402.895 where: short stacking energy: -149.298 Base-Backbone interact. energy: -0.003 local terms energy: -145.817375 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -612.711641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.711641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.012888 (E_RNA) where: Base-Base interactions energy: -439.791 where: short stacking energy: -176.680 Base-Backbone interact. energy: -0.001 local terms energy: -173.471210 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -604.868574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.868574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.934993 (E_RNA) where: Base-Base interactions energy: -434.268 where: short stacking energy: -170.309 Base-Backbone interact. energy: -0.606 local terms energy: -170.060398 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -48.662 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: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -587.288776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.288776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.433634 (E_RNA) where: Base-Base interactions energy: -435.163 where: short stacking energy: -165.718 Base-Backbone interact. energy: -0.004 local terms energy: -152.266082 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -47.147 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: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -597.372733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.372733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.590048 (E_RNA) where: Base-Base interactions energy: -435.971 where: short stacking energy: -171.722 Base-Backbone interact. energy: -0.001 local terms energy: -161.617787 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -49.306 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: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -579.396997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.396997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.685737 (E_RNA) where: Base-Base interactions energy: -415.991 where: short stacking energy: -157.739 Base-Backbone interact. energy: -0.001 local terms energy: -163.693795 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -48.212 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: 335 Temperature: 1.150000 Total energy: -572.619375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.619375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.728434 (E_RNA) where: Base-Base interactions energy: -430.415 where: short stacking energy: -164.943 Base-Backbone interact. energy: -0.003 local terms energy: -143.310653 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 1.109 (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: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -563.187017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.187017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.592960 (E_RNA) where: Base-Base interactions energy: -427.682 where: short stacking energy: -165.050 Base-Backbone interact. energy: -0.010 local terms energy: -136.087595 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -553.780501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.780501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.440916 (E_RNA) where: Base-Base interactions energy: -409.009 where: short stacking energy: -156.303 Base-Backbone interact. energy: -0.282 local terms energy: -146.325810 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -568.911539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.911539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.146005 (E_RNA) where: Base-Base interactions energy: -417.536 where: short stacking energy: -163.327 Base-Backbone interact. energy: -0.003 local terms energy: -151.607059 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -546.727292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.727292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.963817 (E_RNA) where: Base-Base interactions energy: -409.376 where: short stacking energy: -154.633 Base-Backbone interact. energy: -0.003 local terms energy: -137.583948 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -48.559 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: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -610.915955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.915955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.147411 (E_RNA) where: Base-Base interactions energy: -440.058 where: short stacking energy: -171.211 Base-Backbone interact. energy: -0.122 local terms energy: -170.967721 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -52.025 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -604.107462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.107462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.239492 (E_RNA) where: Base-Base interactions energy: -435.689 where: short stacking energy: -172.984 Base-Backbone interact. energy: -0.002 local terms energy: -168.548326 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -52.200 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -597.898879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.898879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.015917 (E_RNA) where: Base-Base interactions energy: -437.558 where: short stacking energy: -171.473 Base-Backbone interact. energy: -0.001 local terms energy: -160.457687 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -577.151567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.151567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.542398 (E_RNA) where: Base-Base interactions energy: -428.399 where: short stacking energy: -167.865 Base-Backbone interact. energy: -0.008 local terms energy: -149.135200 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -583.624723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.624723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.021701 (E_RNA) where: Base-Base interactions energy: -424.947 where: short stacking energy: -166.407 Base-Backbone interact. energy: -0.002 local terms energy: -159.072945 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -579.598259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.598259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.631100 (E_RNA) where: Base-Base interactions energy: -421.789 where: short stacking energy: -163.455 Base-Backbone interact. energy: -0.001 local terms energy: -157.840921 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -49.609 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: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -570.804039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.804039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.842346 (E_RNA) where: Base-Base interactions energy: -418.385 where: short stacking energy: -160.458 Base-Backbone interact. energy: -0.158 local terms energy: -152.873252 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -556.678747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.678747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.972505 (E_RNA) where: Base-Base interactions energy: -409.453 where: short stacking energy: -155.033 Base-Backbone interact. energy: -0.006 local terms energy: -147.512828 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -46.967 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: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -562.009851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.009851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.636445 (E_RNA) where: Base-Base interactions energy: -418.533 where: short stacking energy: -158.006 Base-Backbone interact. energy: -0.008 local terms energy: -144.095644 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -49.433 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: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -545.668380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.668380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.011677 (E_RNA) where: Base-Base interactions energy: -404.730 where: short stacking energy: -154.249 Base-Backbone interact. energy: -0.043 local terms energy: -141.325670 where: bonds (distance) C4'-P energy: -10.566 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -614.900724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.900724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.049477 (E_RNA) where: Base-Base interactions energy: -446.218 where: short stacking energy: -169.902 Base-Backbone interact. energy: -0.001 local terms energy: -168.831294 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -605.429140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.429140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.533977 (E_RNA) where: Base-Base interactions energy: -439.167 where: short stacking energy: -171.089 Base-Backbone interact. energy: -0.023 local terms energy: -166.343925 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -600.606695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.606695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.764363 (E_RNA) where: Base-Base interactions energy: -442.164 where: short stacking energy: -172.305 Base-Backbone interact. energy: -0.001 local terms energy: -158.599784 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -49.771 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: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -599.724075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.724075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.982864 (E_RNA) where: Base-Base interactions energy: -444.148 where: short stacking energy: -172.622 Base-Backbone interact. energy: -0.002 local terms energy: -155.832398 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -51.541 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: 337 Temperature: 1.100000 Total energy: -566.463493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.463493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.915925 (E_RNA) where: Base-Base interactions energy: -423.089 where: short stacking energy: -162.972 Base-Backbone interact. energy: -0.290 local terms energy: -143.536856 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -568.010094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.010094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.201471 (E_RNA) where: Base-Base interactions energy: -412.834 where: short stacking energy: -155.426 Base-Backbone interact. energy: -0.002 local terms energy: -155.366324 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -48.962 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: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -560.652336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.652336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.220029 (E_RNA) where: Base-Base interactions energy: -417.990 where: short stacking energy: -167.213 Base-Backbone interact. energy: -0.022 local terms energy: -143.224436 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -52.004 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -559.456996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.456996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.910532 (E_RNA) where: Base-Base interactions energy: -419.336 where: short stacking energy: -160.939 Base-Backbone interact. energy: 1.162 local terms energy: -141.737062 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -48.129 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: 337 Temperature: 1.300000 Total energy: -558.643994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.643994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.167242 (E_RNA) where: Base-Base interactions energy: -404.955 where: short stacking energy: -153.883 Base-Backbone interact. energy: -0.021 local terms energy: -154.192054 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -545.980906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.980906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.850522 (E_RNA) where: Base-Base interactions energy: -404.331 where: short stacking energy: -157.155 Base-Backbone interact. energy: -0.001 local terms energy: -142.960725 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -613.553800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.553800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.892972 (E_RNA) where: Base-Base interactions energy: -447.991 where: short stacking energy: -174.904 Base-Backbone interact. energy: -0.002 local terms energy: -166.103260 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -603.042670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.042670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.314912 (E_RNA) where: Base-Base interactions energy: -440.464 where: short stacking energy: -170.072 Base-Backbone interact. energy: -0.000 local terms energy: -162.851004 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -601.441894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.441894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.825757 (E_RNA) where: Base-Base interactions energy: -437.809 where: short stacking energy: -170.454 Base-Backbone interact. energy: -0.005 local terms energy: -164.011930 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -594.057189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.057189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.330405 (E_RNA) where: Base-Base interactions energy: -426.675 where: short stacking energy: -163.486 Base-Backbone interact. energy: -0.000 local terms energy: -167.655645 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -51.098 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: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -581.548494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.548494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.704756 (E_RNA) where: Base-Base interactions energy: -426.170 where: short stacking energy: -164.420 Base-Backbone interact. energy: -0.587 local terms energy: -154.948057 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -581.454970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.454970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.898270 (E_RNA) where: Base-Base interactions energy: -427.567 where: short stacking energy: -169.561 Base-Backbone interact. energy: -0.001 local terms energy: -154.330282 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -578.723953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.723953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.201940 (E_RNA) where: Base-Base interactions energy: -429.052 where: short stacking energy: -164.548 Base-Backbone interact. energy: -0.002 local terms energy: -150.147416 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -50.053 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: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -555.823395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.823395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.984723 (E_RNA) where: Base-Base interactions energy: -408.614 where: short stacking energy: -156.640 Base-Backbone interact. energy: -0.198 local terms energy: -147.369636 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -551.808984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.808984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.202868 (E_RNA) where: Base-Base interactions energy: -407.929 where: short stacking energy: -158.736 Base-Backbone interact. energy: -0.014 local terms energy: -144.260301 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -50.219 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: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -540.655437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.655437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.970527 (E_RNA) where: Base-Base interactions energy: -412.336 where: short stacking energy: -157.566 Base-Backbone interact. energy: -0.001 local terms energy: -128.633625 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -613.346975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.346975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.584027 (E_RNA) where: Base-Base interactions energy: -453.864 where: short stacking energy: -176.895 Base-Backbone interact. energy: -0.000 local terms energy: -159.719344 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -49.021 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: 339 Temperature: 0.950000 Total energy: -607.920812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.920812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.990435 (E_RNA) where: Base-Base interactions energy: -441.317 where: short stacking energy: -168.405 Base-Backbone interact. energy: -0.000 local terms energy: -166.672956 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -50.133 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: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -595.668854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.668854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.900527 (E_RNA) where: Base-Base interactions energy: -433.418 where: short stacking energy: -165.708 Base-Backbone interact. energy: -0.001 local terms energy: -162.481374 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -48.806 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: 339 Temperature: 1.050000 Total energy: -582.487554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.487554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.823888 (E_RNA) where: Base-Base interactions energy: -431.047 where: short stacking energy: -166.698 Base-Backbone interact. energy: -0.002 local terms energy: -151.774593 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -48.021 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: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -588.448917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.448917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.640726 (E_RNA) where: Base-Base interactions energy: -436.803 where: short stacking energy: -170.682 Base-Backbone interact. energy: -0.001 local terms energy: -151.837153 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -559.786980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.786980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.391815 (E_RNA) where: Base-Base interactions energy: -417.227 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.158 local terms energy: -143.006871 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -44.276 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: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -566.576206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.576206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.014226 (E_RNA) where: Base-Base interactions energy: -422.997 where: short stacking energy: -161.061 Base-Backbone interact. energy: 0.146 local terms energy: -144.480875 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -556.361321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.361321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.674801 (E_RNA) where: Base-Base interactions energy: -425.365 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.002 local terms energy: -131.307801 where: bonds (distance) C4'-P energy: -4.395 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -48.332 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: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -553.123417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.123417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.021873 (E_RNA) where: Base-Base interactions energy: -413.005 where: short stacking energy: -158.272 Base-Backbone interact. energy: -0.139 local terms energy: -140.877781 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -544.025899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.025899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.382090 (E_RNA) where: Base-Base interactions energy: -405.690 where: short stacking energy: -156.198 Base-Backbone interact. energy: -0.025 local terms energy: -138.667352 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -615.066585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.066585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.078701 (E_RNA) where: Base-Base interactions energy: -445.338 where: short stacking energy: -173.269 Base-Backbone interact. energy: -0.257 local terms energy: -169.484477 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -601.121132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.121132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.393011 (E_RNA) where: Base-Base interactions energy: -433.879 where: short stacking energy: -169.395 Base-Backbone interact. energy: -0.002 local terms energy: -167.512747 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -47.580 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: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -597.821909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.821909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.081089 (E_RNA) where: Base-Base interactions energy: -439.442 where: short stacking energy: -178.158 Base-Backbone interact. energy: -0.000 local terms energy: -158.638358 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -48.707 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: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -590.694666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.694666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.019132 (E_RNA) where: Base-Base interactions energy: -432.081 where: short stacking energy: -167.198 Base-Backbone interact. energy: -0.002 local terms energy: -158.960055 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -590.759228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.759228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.845116 (E_RNA) where: Base-Base interactions energy: -429.331 where: short stacking energy: -166.461 Base-Backbone interact. energy: -0.000 local terms energy: -161.513526 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -567.631095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.631095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.866692 (E_RNA) where: Base-Base interactions energy: -424.419 where: short stacking energy: -164.464 Base-Backbone interact. energy: -0.001 local terms energy: -143.447231 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -48.412 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: 340 Temperature: 1.200000 Total energy: -573.873624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.873624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.121893 (E_RNA) where: Base-Base interactions energy: -415.316 where: short stacking energy: -158.541 Base-Backbone interact. energy: -0.001 local terms energy: -158.896775 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -550.731407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.731407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.150572 (E_RNA) where: Base-Base interactions energy: -407.209 where: short stacking energy: -156.411 Base-Backbone interact. energy: -0.001 local terms energy: -145.483821 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.543 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -555.626037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.626037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.283645 (E_RNA) where: Base-Base interactions energy: -411.186 where: short stacking energy: -156.220 Base-Backbone interact. energy: -0.022 local terms energy: -145.074986 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -546.273560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.273560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.687410 (E_RNA) where: Base-Base interactions energy: -411.436 where: short stacking energy: -158.582 Base-Backbone interact. energy: -0.091 local terms energy: -136.202547 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -608.305171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.305171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.388217 (E_RNA) where: Base-Base interactions energy: -439.030 where: short stacking energy: -166.933 Base-Backbone interact. energy: -0.042 local terms energy: -170.074370 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.083 (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: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -607.815734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.815734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.247143 (E_RNA) where: Base-Base interactions energy: -448.445 where: short stacking energy: -171.269 Base-Backbone interact. energy: -0.577 local terms energy: -159.225601 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -598.788767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.788767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.921280 (E_RNA) where: Base-Base interactions energy: -432.554 where: short stacking energy: -170.050 Base-Backbone interact. energy: -0.156 local terms energy: -166.211263 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -50.970 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: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -585.448299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.448299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.614580 (E_RNA) where: Base-Base interactions energy: -430.751 where: short stacking energy: -169.202 Base-Backbone interact. energy: -0.292 local terms energy: -154.571308 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -49.751 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: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -585.317511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.317511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.471509 (E_RNA) where: Base-Base interactions energy: -427.288 where: short stacking energy: -166.369 Base-Backbone interact. energy: -0.000 local terms energy: -158.183668 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -580.094443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.094443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.732716 (E_RNA) where: Base-Base interactions energy: -420.477 where: short stacking energy: -168.058 Base-Backbone interact. energy: -0.411 local terms energy: -160.082628 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -570.008484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.008484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.610982 (E_RNA) where: Base-Base interactions energy: -426.381 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.054 local terms energy: -144.175642 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -50.633 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: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -556.130422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.130422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.333154 (E_RNA) where: Base-Base interactions energy: -414.610 where: short stacking energy: -153.739 Base-Backbone interact. energy: -0.031 local terms energy: -141.691805 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -48.270 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: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -545.102862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.102862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.437280 (E_RNA) where: Base-Base interactions energy: -406.829 where: short stacking energy: -151.309 Base-Backbone interact. energy: -0.004 local terms energy: -138.604534 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -535.062902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.062902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.466719 (E_RNA) where: Base-Base interactions energy: -404.117 where: short stacking energy: -144.277 Base-Backbone interact. energy: -0.033 local terms energy: -131.317257 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -46.888 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: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -612.175003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.175003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.358235 (E_RNA) where: Base-Base interactions energy: -441.843 where: short stacking energy: -169.634 Base-Backbone interact. energy: -0.001 local terms energy: -170.514247 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -596.376567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.376567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.555173 (E_RNA) where: Base-Base interactions energy: -435.035 where: short stacking energy: -163.856 Base-Backbone interact. energy: -0.001 local terms energy: -161.519254 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -50.547 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: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -598.031997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.031997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.338064 (E_RNA) where: Base-Base interactions energy: -437.911 where: short stacking energy: -167.922 Base-Backbone interact. energy: -0.001 local terms energy: -160.426583 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -591.559343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.559343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.667486 (E_RNA) where: Base-Base interactions energy: -440.547 where: short stacking energy: -171.330 Base-Backbone interact. energy: -0.000 local terms energy: -151.120016 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -580.538111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.538111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.845428 (E_RNA) where: Base-Base interactions energy: -418.913 where: short stacking energy: -161.979 Base-Backbone interact. energy: -0.001 local terms energy: -162.298900 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -579.090645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.090645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.330536 (E_RNA) where: Base-Base interactions energy: -430.969 where: short stacking energy: -169.465 Base-Backbone interact. energy: -0.003 local terms energy: -148.364920 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -575.727182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.727182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.153537 (E_RNA) where: Base-Base interactions energy: -424.985 where: short stacking energy: -164.783 Base-Backbone interact. energy: -0.008 local terms energy: -151.160782 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -560.164004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.164004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.975456 (E_RNA) where: Base-Base interactions energy: -406.037 where: short stacking energy: -160.019 Base-Backbone interact. energy: -0.192 local terms energy: -154.746924 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -544.124668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.124668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.229559 (E_RNA) where: Base-Base interactions energy: -413.463 where: short stacking energy: -157.237 Base-Backbone interact. energy: -0.179 local terms energy: -130.620928 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -535.792591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.792591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.255231 (E_RNA) where: Base-Base interactions energy: -412.344 where: short stacking energy: -161.275 Base-Backbone interact. energy: -0.055 local terms energy: -123.856389 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -45.225 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: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -609.110355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.110355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.365826 (E_RNA) where: Base-Base interactions energy: -443.427 where: short stacking energy: -174.105 Base-Backbone interact. energy: -0.002 local terms energy: -165.937219 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -52.060 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: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -601.528761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.528761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.577156 (E_RNA) where: Base-Base interactions energy: -439.084 where: short stacking energy: -172.151 Base-Backbone interact. energy: -0.165 local terms energy: -162.328274 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -50.067 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: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -604.622900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.622900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.846158 (E_RNA) where: Base-Base interactions energy: -440.274 where: short stacking energy: -175.386 Base-Backbone interact. energy: -0.000 local terms energy: -164.572008 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -50.696 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: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -586.456270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.456270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.971334 (E_RNA) where: Base-Base interactions energy: -421.468 where: short stacking energy: -157.709 Base-Backbone interact. energy: -0.001 local terms energy: -167.577913 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -52.121 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.075 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -574.527691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.527691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.627715 (E_RNA) where: Base-Base interactions energy: -430.320 where: short stacking energy: -164.737 Base-Backbone interact. energy: -0.067 local terms energy: -144.240754 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -48.153 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: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -577.995136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.995136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.255578 (E_RNA) where: Base-Base interactions energy: -426.691 where: short stacking energy: -166.634 Base-Backbone interact. energy: -0.122 local terms energy: -151.442908 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -48.181 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: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -567.682582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.682582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.977005 (E_RNA) where: Base-Base interactions energy: -418.761 where: short stacking energy: -161.568 Base-Backbone interact. energy: -0.608 local terms energy: -148.608251 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -47.489 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: 343 Temperature: 1.250000 Total energy: -568.183644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.183644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.854779 (E_RNA) where: Base-Base interactions energy: -421.664 where: short stacking energy: -156.114 Base-Backbone interact. energy: -0.003 local terms energy: -147.187234 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -51.501 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: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -556.391791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.391791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.612376 (E_RNA) where: Base-Base interactions energy: -416.913 where: short stacking energy: -154.528 Base-Backbone interact. energy: -0.172 local terms energy: -139.527400 where: bonds (distance) C4'-P energy: -12.227 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -545.221186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.221186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.562728 (E_RNA) where: Base-Base interactions energy: -403.455 where: short stacking energy: -148.251 Base-Backbone interact. energy: -0.005 local terms energy: -143.747057 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.644 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -610.426815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.426815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.675541 (E_RNA) where: Base-Base interactions energy: -444.929 where: short stacking energy: -174.559 Base-Backbone interact. energy: -0.001 local terms energy: -165.745598 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -51.517 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: 344 Temperature: 0.950000 Total energy: -604.879114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.879114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.148770 (E_RNA) where: Base-Base interactions energy: -444.344 where: short stacking energy: -173.146 Base-Backbone interact. energy: -0.000 local terms energy: -160.804116 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -49.349 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: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -601.496115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.496115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.770888 (E_RNA) where: Base-Base interactions energy: -436.151 where: short stacking energy: -167.899 Base-Backbone interact. energy: -0.001 local terms energy: -165.619060 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -51.160 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: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -593.303279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.303279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.954349 (E_RNA) where: Base-Base interactions energy: -428.712 where: short stacking energy: -168.876 Base-Backbone interact. energy: -0.002 local terms energy: -165.239978 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -51.680 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: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -589.732915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.732915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.952602 (E_RNA) where: Base-Base interactions energy: -441.306 where: short stacking energy: -173.185 Base-Backbone interact. energy: -0.001 local terms energy: -148.646438 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -567.155392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.155392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.265695 (E_RNA) where: Base-Base interactions energy: -418.712 where: short stacking energy: -160.486 Base-Backbone interact. energy: -0.758 local terms energy: -147.795176 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -549.732729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.732729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.187411 (E_RNA) where: Base-Base interactions energy: -406.607 where: short stacking energy: -153.530 Base-Backbone interact. energy: -0.057 local terms energy: -143.523588 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -46.310 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: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -561.171750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.171750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.382307 (E_RNA) where: Base-Base interactions energy: -421.056 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.006 local terms energy: -140.320309 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -49.932 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: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -558.306226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.306226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.623143 (E_RNA) where: Base-Base interactions energy: -407.853 where: short stacking energy: -157.786 Base-Backbone interact. energy: -0.242 local terms energy: -152.888681 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.360 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -551.786255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.786255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.963238 (E_RNA) where: Base-Base interactions energy: -414.720 where: short stacking energy: -158.770 Base-Backbone interact. energy: -0.001 local terms energy: -138.077936 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -614.777801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.777801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.348819 (E_RNA) where: Base-Base interactions energy: -446.550 where: short stacking energy: -171.470 Base-Backbone interact. energy: -0.002 local terms energy: -169.683505 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -35.646 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -600.841652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.841652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.080695 (E_RNA) where: Base-Base interactions energy: -447.895 where: short stacking energy: -173.730 Base-Backbone interact. energy: -0.004 local terms energy: -153.860954 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -596.577720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.577720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.899315 (E_RNA) where: Base-Base interactions energy: -439.465 where: short stacking energy: -172.412 Base-Backbone interact. energy: -0.002 local terms energy: -157.431768 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -50.343 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: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -594.643095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.643095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.943215 (E_RNA) where: Base-Base interactions energy: -431.156 where: short stacking energy: -169.762 Base-Backbone interact. energy: -0.045 local terms energy: -163.742441 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -587.210869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.210869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.515737 (E_RNA) where: Base-Base interactions energy: -430.256 where: short stacking energy: -169.044 Base-Backbone interact. energy: -0.001 local terms energy: -157.258477 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -51.131 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: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -560.233213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.233213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.515718 (E_RNA) where: Base-Base interactions energy: -420.903 where: short stacking energy: -158.455 Base-Backbone interact. energy: -0.043 local terms energy: -140.239513 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -565.187360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.187360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.551736 (E_RNA) where: Base-Base interactions energy: -424.077 where: short stacking energy: -162.550 Base-Backbone interact. energy: 2.024 local terms energy: -144.387960 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -562.288296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.288296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.568098 (E_RNA) where: Base-Base interactions energy: -417.436 where: short stacking energy: -159.279 Base-Backbone interact. energy: -0.002 local terms energy: -151.223357 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.094 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -555.410204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.410204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.668721 (E_RNA) where: Base-Base interactions energy: -414.564 where: short stacking energy: -152.774 Base-Backbone interact. energy: -0.009 local terms energy: -141.095552 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -547.166500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.166500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.272233 (E_RNA) where: Base-Base interactions energy: -411.283 where: short stacking energy: -157.225 Base-Backbone interact. energy: -0.243 local terms energy: -135.746819 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -48.097 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: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -612.121318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.121318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.359781 (E_RNA) where: Base-Base interactions energy: -446.688 where: short stacking energy: -175.482 Base-Backbone interact. energy: -0.002 local terms energy: -167.372953 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -600.837440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.837440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.064866 (E_RNA) where: Base-Base interactions energy: -435.039 where: short stacking energy: -171.095 Base-Backbone interact. energy: -0.124 local terms energy: -165.902035 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -595.372765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.372765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.522302 (E_RNA) where: Base-Base interactions energy: -439.245 where: short stacking energy: -169.775 Base-Backbone interact. energy: -0.001 local terms energy: -156.275963 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -50.825 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: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -595.204136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.204136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.341291 (E_RNA) where: Base-Base interactions energy: -431.499 where: short stacking energy: -169.007 Base-Backbone interact. energy: -0.000 local terms energy: -163.841512 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -49.972 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: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -576.430607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.430607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.809718 (E_RNA) where: Base-Base interactions energy: -422.803 where: short stacking energy: -160.682 Base-Backbone interact. energy: 0.203 local terms energy: -154.209609 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -49.447 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: 346 Temperature: 1.150000 Total energy: -576.601870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.601870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.968656 (E_RNA) where: Base-Base interactions energy: -427.840 where: short stacking energy: -164.287 Base-Backbone interact. energy: -0.001 local terms energy: -149.818385 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -573.998651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.998651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.213950 (E_RNA) where: Base-Base interactions energy: -422.150 where: short stacking energy: -164.996 Base-Backbone interact. energy: -0.004 local terms energy: -152.060616 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -50.126 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: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -558.857654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.857654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.050582 (E_RNA) where: Base-Base interactions energy: -413.197 where: short stacking energy: -160.591 Base-Backbone interact. energy: -0.005 local terms energy: -145.848765 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -48.646 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: 346 Temperature: 1.300000 Total energy: -564.479413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.479413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.157193 (E_RNA) where: Base-Base interactions energy: -415.880 where: short stacking energy: -162.918 Base-Backbone interact. energy: -0.002 local terms energy: -149.275422 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -532.623777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.623777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.380782 (E_RNA) where: Base-Base interactions energy: -397.542 where: short stacking energy: -146.498 Base-Backbone interact. energy: 0.395 local terms energy: -136.234118 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -50.289 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: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -609.269197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.269197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.444773 (E_RNA) where: Base-Base interactions energy: -440.144 where: short stacking energy: -171.870 Base-Backbone interact. energy: -0.001 local terms energy: -169.823056 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.176 (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: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -605.037874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.037874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.088522 (E_RNA) where: Base-Base interactions energy: -444.752 where: short stacking energy: -174.747 Base-Backbone interact. energy: -0.002 local terms energy: -160.333827 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -49.839 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: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -595.564756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.564756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.922670 (E_RNA) where: Base-Base interactions energy: -432.951 where: short stacking energy: -166.230 Base-Backbone interact. energy: -0.000 local terms energy: -162.971137 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -49.108 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: 347 Temperature: 1.050000 Total energy: -593.003177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.003177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.593887 (E_RNA) where: Base-Base interactions energy: -431.962 where: short stacking energy: -170.963 Base-Backbone interact. energy: -0.002 local terms energy: -161.629371 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -594.263575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.263575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.349566 (E_RNA) where: Base-Base interactions energy: -438.960 where: short stacking energy: -171.496 Base-Backbone interact. energy: -0.001 local terms energy: -155.388231 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -580.161693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.161693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.456443 (E_RNA) where: Base-Base interactions energy: -425.568 where: short stacking energy: -162.751 Base-Backbone interact. energy: -0.003 local terms energy: -155.222163 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -564.421083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.421083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.578352 (E_RNA) where: Base-Base interactions energy: -414.332 where: short stacking energy: -155.124 Base-Backbone interact. energy: -0.001 local terms energy: -150.245480 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -551.563853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.563853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.729091 (E_RNA) where: Base-Base interactions energy: -414.764 where: short stacking energy: -153.450 Base-Backbone interact. energy: -0.504 local terms energy: -136.460794 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -14.278 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -46.573 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: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -553.684676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.684676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.749897 (E_RNA) where: Base-Base interactions energy: -415.892 where: short stacking energy: -158.263 Base-Backbone interact. energy: -0.001 local terms energy: -138.857820 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -553.877242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.877242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.326093 (E_RNA) where: Base-Base interactions energy: -405.883 where: short stacking energy: -156.644 Base-Backbone interact. energy: -0.002 local terms energy: -148.441309 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -48.924 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: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -604.508561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.508561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.769967 (E_RNA) where: Base-Base interactions energy: -445.713 where: short stacking energy: -171.538 Base-Backbone interact. energy: -0.001 local terms energy: -163.532006 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.476 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -606.929368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.929368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.281562 (E_RNA) where: Base-Base interactions energy: -442.326 where: short stacking energy: -170.905 Base-Backbone interact. energy: -0.001 local terms energy: -164.955126 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -50.500 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: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -599.213387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.213387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.379578 (E_RNA) where: Base-Base interactions energy: -445.116 where: short stacking energy: -170.163 Base-Backbone interact. energy: -0.001 local terms energy: -154.263412 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -585.354417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.354417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.655188 (E_RNA) where: Base-Base interactions energy: -418.723 where: short stacking energy: -155.404 Base-Backbone interact. energy: -0.001 local terms energy: -166.931151 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -588.164676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.164676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.218538 (E_RNA) where: Base-Base interactions energy: -438.154 where: short stacking energy: -167.064 Base-Backbone interact. energy: -0.008 local terms energy: -150.056633 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -576.975763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.975763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.370672 (E_RNA) where: Base-Base interactions energy: -420.099 where: short stacking energy: -161.926 Base-Backbone interact. energy: -0.004 local terms energy: -157.432374 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -560.835951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.835951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.103048 (E_RNA) where: Base-Base interactions energy: -419.881 where: short stacking energy: -158.365 Base-Backbone interact. energy: -0.002 local terms energy: -141.219671 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -14.664 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -562.616752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.616752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.971458 (E_RNA) where: Base-Base interactions energy: -418.245 where: short stacking energy: -159.731 Base-Backbone interact. energy: -0.003 local terms energy: -144.723650 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -551.275255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.275255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.247685 (E_RNA) where: Base-Base interactions energy: -401.119 where: short stacking energy: -158.701 Base-Backbone interact. energy: -0.240 local terms energy: -150.888798 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -49.950 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: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -537.172165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.172165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.909585 (E_RNA) where: Base-Base interactions energy: -398.157 where: short stacking energy: -155.759 Base-Backbone interact. energy: -0.045 local terms energy: -139.708420 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -46.477 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -603.776080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.776080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.201641 (E_RNA) where: Base-Base interactions energy: -443.772 where: short stacking energy: -171.203 Base-Backbone interact. energy: -0.456 local terms energy: -160.435614 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -603.188090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.188090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.413359 (E_RNA) where: Base-Base interactions energy: -449.397 where: short stacking energy: -176.337 Base-Backbone interact. energy: -0.001 local terms energy: -154.016135 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -599.202001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.202001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.468393 (E_RNA) where: Base-Base interactions energy: -434.664 where: short stacking energy: -168.534 Base-Backbone interact. energy: -0.003 local terms energy: -164.800664 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -50.267 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: 349 Temperature: 1.050000 Total energy: -594.182990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.182990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.668741 (E_RNA) where: Base-Base interactions energy: -431.055 where: short stacking energy: -170.563 Base-Backbone interact. energy: -0.013 local terms energy: -163.600952 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -52.913 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -585.352270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.352270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.755223 (E_RNA) where: Base-Base interactions energy: -422.198 where: short stacking energy: -163.664 Base-Backbone interact. energy: -0.043 local terms energy: -163.514002 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -48.000 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: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -576.689346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.689346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.882638 (E_RNA) where: Base-Base interactions energy: -428.659 where: short stacking energy: -166.170 Base-Backbone interact. energy: -0.004 local terms energy: -149.603066 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -562.613775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.613775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.160855 (E_RNA) where: Base-Base interactions energy: -420.393 where: short stacking energy: -156.370 Base-Backbone interact. energy: -0.294 local terms energy: -142.473645 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -45.650 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -557.990579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.990579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.509999 (E_RNA) where: Base-Base interactions energy: -420.694 where: short stacking energy: -166.355 Base-Backbone interact. energy: -0.043 local terms energy: -137.773374 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -48.869 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: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -560.021035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.021035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.230867 (E_RNA) where: Base-Base interactions energy: -426.342 where: short stacking energy: -167.477 Base-Backbone interact. energy: -0.001 local terms energy: -133.887984 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -547.936380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.936380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.363077 (E_RNA) where: Base-Base interactions energy: -409.123 where: short stacking energy: -158.855 Base-Backbone interact. energy: -0.254 local terms energy: -138.986439 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -47.930 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: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -610.111565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.111565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.403531 (E_RNA) where: Base-Base interactions energy: -440.137 where: short stacking energy: -166.396 Base-Backbone interact. energy: -0.000 local terms energy: -170.266190 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -48.833 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: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -597.446616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.446616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.566340 (E_RNA) where: Base-Base interactions energy: -440.406 where: short stacking energy: -169.519 Base-Backbone interact. energy: -0.000 local terms energy: -158.741295 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.581 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -599.047073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.047073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.316201 (E_RNA) where: Base-Base interactions energy: -441.796 where: short stacking energy: -173.274 Base-Backbone interact. energy: -0.001 local terms energy: -157.519137 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -49.737 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: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -580.568727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.568727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.005031 (E_RNA) where: Base-Base interactions energy: -428.889 where: short stacking energy: -163.932 Base-Backbone interact. energy: -0.127 local terms energy: -151.988554 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -579.476442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.476442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.728855 (E_RNA) where: Base-Base interactions energy: -431.614 where: short stacking energy: -165.773 Base-Backbone interact. energy: -0.282 local terms energy: -147.833301 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -48.886 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: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -570.734216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.734216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.837495 (E_RNA) where: Base-Base interactions energy: -432.362 where: short stacking energy: -165.443 Base-Backbone interact. energy: -0.002 local terms energy: -138.472942 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -46.451 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: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -567.957359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.957359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.217481 (E_RNA) where: Base-Base interactions energy: -422.583 where: short stacking energy: -161.879 Base-Backbone interact. energy: -0.001 local terms energy: -145.633428 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -46.364 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: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -544.832227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.832227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.320564 (E_RNA) where: Base-Base interactions energy: -400.572 where: short stacking energy: -150.695 Base-Backbone interact. energy: -0.001 local terms energy: -144.747345 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -540.762863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.762863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.229585 (E_RNA) where: Base-Base interactions energy: -411.711 where: short stacking energy: -155.302 Base-Backbone interact. energy: 0.928 local terms energy: -130.446074 where: bonds (distance) C4'-P energy: -11.087 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -49.839 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: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -537.066054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.066054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.958292 (E_RNA) where: Base-Base interactions energy: -406.038 where: short stacking energy: -155.977 Base-Backbone interact. energy: -0.001 local terms energy: -131.919365 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -608.201513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.201513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.411070 (E_RNA) where: Base-Base interactions energy: -447.029 where: short stacking energy: -172.844 Base-Backbone interact. energy: -0.051 local terms energy: -161.330280 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -50.412 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: 351 Temperature: 0.950000 Total energy: -601.718854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.718854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.852354 (E_RNA) where: Base-Base interactions energy: -440.255 where: short stacking energy: -169.948 Base-Backbone interact. energy: -0.005 local terms energy: -161.591693 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -48.934 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: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -597.966774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.966774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.140404 (E_RNA) where: Base-Base interactions energy: -431.751 where: short stacking energy: -167.176 Base-Backbone interact. energy: -0.001 local terms energy: -166.388595 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -586.772412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.772412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.153782 (E_RNA) where: Base-Base interactions energy: -430.725 where: short stacking energy: -166.239 Base-Backbone interact. energy: -0.002 local terms energy: -156.427384 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -47.047 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: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -576.270081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.270081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.952097 (E_RNA) where: Base-Base interactions energy: -425.716 where: short stacking energy: -164.979 Base-Backbone interact. energy: -0.022 local terms energy: -151.215016 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -576.902716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.902716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.567699 (E_RNA) where: Base-Base interactions energy: -423.025 where: short stacking energy: -171.216 Base-Backbone interact. energy: -0.000 local terms energy: -154.541793 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -570.987488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.987488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.328556 (E_RNA) where: Base-Base interactions energy: -417.809 where: short stacking energy: -155.690 Base-Backbone interact. energy: -0.024 local terms energy: -155.560608 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.065 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -546.111479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.111479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.431392 (E_RNA) where: Base-Base interactions energy: -403.384 where: short stacking energy: -152.341 Base-Backbone interact. energy: -0.129 local terms energy: -142.918469 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -528.362751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.362751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.895960 (E_RNA) where: Base-Base interactions energy: -399.840 where: short stacking energy: -154.545 Base-Backbone interact. energy: -0.703 local terms energy: -128.353488 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -47.161 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: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -548.586324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.586324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.829674 (E_RNA) where: Base-Base interactions energy: -399.859 where: short stacking energy: -152.393 Base-Backbone interact. energy: -0.001 local terms energy: -148.969350 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -609.692550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.692550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.795765 (E_RNA) where: Base-Base interactions energy: -438.156 where: short stacking energy: -165.844 Base-Backbone interact. energy: -0.006 local terms energy: -171.633905 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -594.102320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.102320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.272215 (E_RNA) where: Base-Base interactions energy: -431.838 where: short stacking energy: -164.270 Base-Backbone interact. energy: -0.004 local terms energy: -163.182042 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -598.645970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.645970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.861083 (E_RNA) where: Base-Base interactions energy: -441.090 where: short stacking energy: -170.721 Base-Backbone interact. energy: -0.007 local terms energy: -157.763988 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -588.122737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.122737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.615182 (E_RNA) where: Base-Base interactions energy: -433.026 where: short stacking energy: -168.327 Base-Backbone interact. energy: -0.003 local terms energy: -156.342358 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -589.983779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.983779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.069312 (E_RNA) where: Base-Base interactions energy: -440.397 where: short stacking energy: -171.766 Base-Backbone interact. energy: -0.001 local terms energy: -149.671482 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -581.881500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.881500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.448714 (E_RNA) where: Base-Base interactions energy: -420.089 where: short stacking energy: -159.514 Base-Backbone interact. energy: -0.001 local terms energy: -162.357968 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -564.441426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.441426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.743080 (E_RNA) where: Base-Base interactions energy: -420.274 where: short stacking energy: -163.625 Base-Backbone interact. energy: -0.415 local terms energy: -144.054701 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -49.198 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: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -567.236194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.236194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.525855 (E_RNA) where: Base-Base interactions energy: -425.404 where: short stacking energy: -167.429 Base-Backbone interact. energy: -0.004 local terms energy: -142.663130 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.290 (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: 352 Temperature: 1.300000 Total energy: -540.792237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.792237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.426974 (E_RNA) where: Base-Base interactions energy: -402.734 where: short stacking energy: -156.316 Base-Backbone interact. energy: 0.006 local terms energy: -139.246755 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -532.387276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.387276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.900033 (E_RNA) where: Base-Base interactions energy: -411.375 where: short stacking energy: -158.085 Base-Backbone interact. energy: 0.253 local terms energy: -121.778605 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -45.599 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: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -608.158499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.158499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.438148 (E_RNA) where: Base-Base interactions energy: -447.657 where: short stacking energy: -177.529 Base-Backbone interact. energy: -0.001 local terms energy: -160.779517 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -615.429658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.429658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.719611 (E_RNA) where: Base-Base interactions energy: -443.910 where: short stacking energy: -173.507 Base-Backbone interact. energy: -0.001 local terms energy: -171.808036 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -596.939078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.939078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.190742 (E_RNA) where: Base-Base interactions energy: -439.897 where: short stacking energy: -170.034 Base-Backbone interact. energy: -0.001 local terms energy: -157.293078 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -49.284 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: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -590.894329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.894329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.105168 (E_RNA) where: Base-Base interactions energy: -437.178 where: short stacking energy: -166.047 Base-Backbone interact. energy: -0.002 local terms energy: -155.878452 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.953 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -598.187067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.187067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.560835 (E_RNA) where: Base-Base interactions energy: -428.556 where: short stacking energy: -166.158 Base-Backbone interact. energy: -0.001 local terms energy: -170.442895 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -53.766 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -570.708733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.708733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.923455 (E_RNA) where: Base-Base interactions energy: -426.076 where: short stacking energy: -158.999 Base-Backbone interact. energy: -0.004 local terms energy: -144.843277 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -49.410 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: 353 Temperature: 1.200000 Total energy: -565.544766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.544766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.883740 (E_RNA) where: Base-Base interactions energy: -412.162 where: short stacking energy: -158.129 Base-Backbone interact. energy: -0.018 local terms energy: -154.473688 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -546.354834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.354834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.899334 (E_RNA) where: Base-Base interactions energy: -409.313 where: short stacking energy: -155.781 Base-Backbone interact. energy: -0.026 local terms energy: -137.560186 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -557.408471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.408471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.576481 (E_RNA) where: Base-Base interactions energy: -417.942 where: short stacking energy: -162.772 Base-Backbone interact. energy: -0.004 local terms energy: -140.453694 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -540.980568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.980568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.621196 (E_RNA) where: Base-Base interactions energy: -404.798 where: short stacking energy: -152.941 Base-Backbone interact. energy: -0.115 local terms energy: -136.707869 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -42.171 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -604.159433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.159433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.227216 (E_RNA) where: Base-Base interactions energy: -442.392 where: short stacking energy: -171.129 Base-Backbone interact. energy: -0.049 local terms energy: -161.785370 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -600.217767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.217767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.253070 (E_RNA) where: Base-Base interactions energy: -449.796 where: short stacking energy: -174.522 Base-Backbone interact. energy: -0.006 local terms energy: -150.451323 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -52.189 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: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -589.413420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.413420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.951410 (E_RNA) where: Base-Base interactions energy: -427.640 where: short stacking energy: -166.904 Base-Backbone interact. energy: -0.158 local terms energy: -162.153648 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -49.271 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: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -593.152437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.152437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.501228 (E_RNA) where: Base-Base interactions energy: -430.594 where: short stacking energy: -168.251 Base-Backbone interact. energy: -0.001 local terms energy: -162.906416 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -48.571 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: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -586.435097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.435097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.454073 (E_RNA) where: Base-Base interactions energy: -434.499 where: short stacking energy: -164.164 Base-Backbone interact. energy: -0.242 local terms energy: -151.713601 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -51.891 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -572.348246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.348246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.673516 (E_RNA) where: Base-Base interactions energy: -425.523 where: short stacking energy: -166.887 Base-Backbone interact. energy: -0.008 local terms energy: -147.141839 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -565.299817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.299817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.465613 (E_RNA) where: Base-Base interactions energy: -427.469 where: short stacking energy: -164.811 Base-Backbone interact. energy: -0.006 local terms energy: -137.990775 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -553.910731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.910731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.273095 (E_RNA) where: Base-Base interactions energy: -415.734 where: short stacking energy: -158.974 Base-Backbone interact. energy: -0.032 local terms energy: -138.506785 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -538.038432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.038432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.934470 (E_RNA) where: Base-Base interactions energy: -400.198 where: short stacking energy: -150.822 Base-Backbone interact. energy: -0.004 local terms energy: -138.732052 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -557.961908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.961908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.629473 (E_RNA) where: Base-Base interactions energy: -422.870 where: short stacking energy: -170.491 Base-Backbone interact. energy: -0.000 local terms energy: -136.834676 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -602.588556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.588556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.684265 (E_RNA) where: Base-Base interactions energy: -441.472 where: short stacking energy: -167.936 Base-Backbone interact. energy: -0.007 local terms energy: -161.205118 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -49.437 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: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -597.057037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.057037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.110780 (E_RNA) where: Base-Base interactions energy: -440.386 where: short stacking energy: -171.087 Base-Backbone interact. energy: -0.001 local terms energy: -158.910209 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.186 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -590.419668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.419668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.633520 (E_RNA) where: Base-Base interactions energy: -429.127 where: short stacking energy: -165.143 Base-Backbone interact. energy: -0.002 local terms energy: -161.504618 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -588.644248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.644248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.061313 (E_RNA) where: Base-Base interactions energy: -425.552 where: short stacking energy: -164.932 Base-Backbone interact. energy: -0.040 local terms energy: -163.735070 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -581.306009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.306009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.707021 (E_RNA) where: Base-Base interactions energy: -425.298 where: short stacking energy: -168.808 Base-Backbone interact. energy: -0.001 local terms energy: -156.408319 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -49.283 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: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -566.629819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.629819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.808231 (E_RNA) where: Base-Base interactions energy: -423.323 where: short stacking energy: -158.069 Base-Backbone interact. energy: -0.280 local terms energy: -143.205114 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -47.745 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: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -567.563899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.563899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.906927 (E_RNA) where: Base-Base interactions energy: -426.268 where: short stacking energy: -162.990 Base-Backbone interact. energy: -0.018 local terms energy: -142.238874 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -557.938871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.938871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.184041 (E_RNA) where: Base-Base interactions energy: -411.141 where: short stacking energy: -157.272 Base-Backbone interact. energy: -0.026 local terms energy: -147.017040 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -534.123979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.123979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.650263 (E_RNA) where: Base-Base interactions energy: -396.067 where: short stacking energy: -150.535 Base-Backbone interact. energy: -0.253 local terms energy: -138.329762 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -556.362264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.362264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.576498 (E_RNA) where: Base-Base interactions energy: -419.187 where: short stacking energy: -159.766 Base-Backbone interact. energy: -0.002 local terms energy: -139.739228 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.352 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -608.023533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.023533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.229488 (E_RNA) where: Base-Base interactions energy: -443.887 where: short stacking energy: -172.035 Base-Backbone interact. energy: -0.002 local terms energy: -164.340631 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -51.396 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: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -605.682061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.682061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.311654 (E_RNA) where: Base-Base interactions energy: -439.119 where: short stacking energy: -168.353 Base-Backbone interact. energy: -0.003 local terms energy: -167.189601 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -48.870 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: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -595.059616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.059616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.515100 (E_RNA) where: Base-Base interactions energy: -431.744 where: short stacking energy: -169.657 Base-Backbone interact. energy: -0.280 local terms energy: -163.491111 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -48.495 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: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -589.030037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.030037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.417826 (E_RNA) where: Base-Base interactions energy: -441.421 where: short stacking energy: -173.311 Base-Backbone interact. energy: -0.000 local terms energy: -147.996048 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -48.594 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: 356 Temperature: 1.100000 Total energy: -584.069175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.069175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.863870 (E_RNA) where: Base-Base interactions energy: -424.936 where: short stacking energy: -165.079 Base-Backbone interact. energy: -0.042 local terms energy: -159.885678 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -49.663 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: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -587.446492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.446492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.668626 (E_RNA) where: Base-Base interactions energy: -431.663 where: short stacking energy: -163.565 Base-Backbone interact. energy: -0.002 local terms energy: -156.234370 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -577.032275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.032275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.086189 (E_RNA) where: Base-Base interactions energy: -426.153 where: short stacking energy: -166.200 Base-Backbone interact. energy: -0.008 local terms energy: -150.925008 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -557.044974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.044974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.200930 (E_RNA) where: Base-Base interactions energy: -416.124 where: short stacking energy: -160.803 Base-Backbone interact. energy: -0.004 local terms energy: -141.073413 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -547.141671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.141671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.819560 (E_RNA) where: Base-Base interactions energy: -411.687 where: short stacking energy: -160.389 Base-Backbone interact. energy: -0.002 local terms energy: -136.571192 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -534.427139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.427139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.691911 (E_RNA) where: Base-Base interactions energy: -398.017 where: short stacking energy: -153.609 Base-Backbone interact. energy: -0.004 local terms energy: -136.670753 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -46.504 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: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -616.214524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.214524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.415228 (E_RNA) where: Base-Base interactions energy: -452.821 where: short stacking energy: -178.477 Base-Backbone interact. energy: -0.002 local terms energy: -163.592338 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -597.294538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.294538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.613230 (E_RNA) where: Base-Base interactions energy: -433.396 where: short stacking energy: -173.967 Base-Backbone interact. energy: -0.002 local terms energy: -164.619190 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -593.829405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.829405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.059221 (E_RNA) where: Base-Base interactions energy: -435.812 where: short stacking energy: -170.023 Base-Backbone interact. energy: -0.001 local terms energy: -158.246767 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -584.615146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.615146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.866236 (E_RNA) where: Base-Base interactions energy: -428.758 where: short stacking energy: -167.780 Base-Backbone interact. energy: -0.003 local terms energy: -157.547228 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -577.051265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.051265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.224228 (E_RNA) where: Base-Base interactions energy: -425.131 where: short stacking energy: -167.610 Base-Backbone interact. energy: -0.129 local terms energy: -151.964441 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -578.892570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.892570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.186675 (E_RNA) where: Base-Base interactions energy: -428.402 where: short stacking energy: -161.728 Base-Backbone interact. energy: -0.001 local terms energy: -150.783791 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -572.301775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.301775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.777725 (E_RNA) where: Base-Base interactions energy: -426.376 where: short stacking energy: -161.928 Base-Backbone interact. energy: -0.005 local terms energy: -146.396399 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -569.195939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.195939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.469409 (E_RNA) where: Base-Base interactions energy: -429.413 where: short stacking energy: -160.801 Base-Backbone interact. energy: -0.176 local terms energy: -142.198525 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.318 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -552.485551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.485551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.153109 (E_RNA) where: Base-Base interactions energy: -408.829 where: short stacking energy: -155.655 Base-Backbone interact. energy: -0.041 local terms energy: -144.282724 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -47.865 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: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -534.107474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.107474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.654486 (E_RNA) where: Base-Base interactions energy: -391.254 where: short stacking energy: -147.732 Base-Backbone interact. energy: 0.365 local terms energy: -143.766135 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -608.807364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.807364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.931914 (E_RNA) where: Base-Base interactions energy: -448.342 where: short stacking energy: -174.679 Base-Backbone interact. energy: -0.000 local terms energy: -160.589039 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -605.307214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.307214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.491193 (E_RNA) where: Base-Base interactions energy: -436.780 where: short stacking energy: -168.456 Base-Backbone interact. energy: -0.001 local terms energy: -168.710072 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -599.793536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.793536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.065722 (E_RNA) where: Base-Base interactions energy: -442.335 where: short stacking energy: -172.255 Base-Backbone interact. energy: -0.000 local terms energy: -157.730130 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -578.335440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.335440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.000966 (E_RNA) where: Base-Base interactions energy: -419.564 where: short stacking energy: -165.530 Base-Backbone interact. energy: -0.042 local terms energy: -159.394904 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -50.394 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: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -590.934969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.934969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.312554 (E_RNA) where: Base-Base interactions energy: -430.015 where: short stacking energy: -162.618 Base-Backbone interact. energy: -0.002 local terms energy: -161.295616 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -574.804612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.804612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.233415 (E_RNA) where: Base-Base interactions energy: -422.982 where: short stacking energy: -161.658 Base-Backbone interact. energy: -0.006 local terms energy: -152.245206 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -48.142 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: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -574.774765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.774765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.146801 (E_RNA) where: Base-Base interactions energy: -422.818 where: short stacking energy: -160.287 Base-Backbone interact. energy: -0.006 local terms energy: -154.501727 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.180 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -567.010362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.010362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.219358 (E_RNA) where: Base-Base interactions energy: -421.746 where: short stacking energy: -160.566 Base-Backbone interact. energy: -0.001 local terms energy: -145.471737 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -50.607 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: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -543.142374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.142374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.389564 (E_RNA) where: Base-Base interactions energy: -402.943 where: short stacking energy: -147.729 Base-Backbone interact. energy: -0.009 local terms energy: -140.437455 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -541.799675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.799675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.168412 (E_RNA) where: Base-Base interactions energy: -401.099 where: short stacking energy: -153.025 Base-Backbone interact. energy: 0.502 local terms energy: -141.572045 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -45.322 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: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -617.563110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.563110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.966529 (E_RNA) where: Base-Base interactions energy: -447.732 where: short stacking energy: -176.070 Base-Backbone interact. energy: -0.156 local terms energy: -170.078180 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -601.669616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.669616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.869034 (E_RNA) where: Base-Base interactions energy: -445.925 where: short stacking energy: -174.645 Base-Backbone interact. energy: -0.002 local terms energy: -155.941378 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -596.587185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.587185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.152096 (E_RNA) where: Base-Base interactions energy: -434.500 where: short stacking energy: -169.999 Base-Backbone interact. energy: -0.006 local terms energy: -162.646058 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -49.960 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: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -590.339803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.339803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.538378 (E_RNA) where: Base-Base interactions energy: -439.833 where: short stacking energy: -171.127 Base-Backbone interact. energy: -0.001 local terms energy: -150.703837 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -45.849 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -583.674626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.674626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.900250 (E_RNA) where: Base-Base interactions energy: -429.042 where: short stacking energy: -166.200 Base-Backbone interact. energy: -0.002 local terms energy: -154.856212 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -565.996882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.996882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.662323 (E_RNA) where: Base-Base interactions energy: -422.633 where: short stacking energy: -161.881 Base-Backbone interact. energy: -0.238 local terms energy: -144.687237 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -562.631302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.631302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.990578 (E_RNA) where: Base-Base interactions energy: -415.217 where: short stacking energy: -153.202 Base-Backbone interact. energy: -0.009 local terms energy: -147.765019 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -559.317249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.317249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.596861 (E_RNA) where: Base-Base interactions energy: -420.619 where: short stacking energy: -158.431 Base-Backbone interact. energy: -0.164 local terms energy: -138.814397 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -50.464 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: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -541.161752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.161752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.390334 (E_RNA) where: Base-Base interactions energy: -406.492 where: short stacking energy: -152.494 Base-Backbone interact. energy: -0.169 local terms energy: -134.729528 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -45.325 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: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -562.645473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.645473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.194048 (E_RNA) where: Base-Base interactions energy: -413.094 where: short stacking energy: -162.408 Base-Backbone interact. energy: -0.000 local terms energy: -150.100331 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -49.817 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: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -611.377435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.377435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.408156 (E_RNA) where: Base-Base interactions energy: -445.389 where: short stacking energy: -173.072 Base-Backbone interact. energy: -0.001 local terms energy: -166.017877 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -601.829262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.829262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.965085 (E_RNA) where: Base-Base interactions energy: -435.043 where: short stacking energy: -172.583 Base-Backbone interact. energy: -0.278 local terms energy: -166.643507 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -589.522480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.522480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.249385 (E_RNA) where: Base-Base interactions energy: -433.792 where: short stacking energy: -168.498 Base-Backbone interact. energy: -0.002 local terms energy: -156.455964 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -50.328 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: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -591.317601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.317601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.090374 (E_RNA) where: Base-Base interactions energy: -427.278 where: short stacking energy: -165.677 Base-Backbone interact. energy: -0.000 local terms energy: -164.811738 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -584.817121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.817121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.085956 (E_RNA) where: Base-Base interactions energy: -423.688 where: short stacking energy: -162.764 Base-Backbone interact. energy: -0.279 local terms energy: -163.491334 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.373 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -580.047679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.047679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.144003 (E_RNA) where: Base-Base interactions energy: -431.246 where: short stacking energy: -171.275 Base-Backbone interact. energy: -0.000 local terms energy: -148.897485 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -559.633952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.633952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.200321 (E_RNA) where: Base-Base interactions energy: -405.762 where: short stacking energy: -146.889 Base-Backbone interact. energy: -0.023 local terms energy: -154.415967 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -572.786320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.786320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.837573 (E_RNA) where: Base-Base interactions energy: -430.491 where: short stacking energy: -163.122 Base-Backbone interact. energy: -0.002 local terms energy: -142.345249 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -49.341 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: 9, replica: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -552.519142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.519142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.385041 (E_RNA) where: Base-Base interactions energy: -413.917 where: short stacking energy: -160.138 Base-Backbone interact. energy: -0.001 local terms energy: -139.466928 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -538.004360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.004360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.634890 (E_RNA) where: Base-Base interactions energy: -403.425 where: short stacking energy: -155.469 Base-Backbone interact. energy: -0.001 local terms energy: -135.208557 where: bonds (distance) C4'-P energy: -13.285 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -612.073904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.073904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.323183 (E_RNA) where: Base-Base interactions energy: -443.289 where: short stacking energy: -172.621 Base-Backbone interact. energy: -0.000 local terms energy: -169.034338 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -49.503 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: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -598.655679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.655679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.047631 (E_RNA) where: Base-Base interactions energy: -435.600 where: short stacking energy: -170.054 Base-Backbone interact. energy: -0.001 local terms energy: -163.447075 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -52.345 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: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -603.953378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.953378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.217927 (E_RNA) where: Base-Base interactions energy: -437.708 where: short stacking energy: -171.282 Base-Backbone interact. energy: -0.001 local terms energy: -166.509197 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -49.801 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: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -599.226989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.226989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.758993 (E_RNA) where: Base-Base interactions energy: -441.659 where: short stacking energy: -173.981 Base-Backbone interact. energy: -0.003 local terms energy: -158.450750 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -593.983786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.983786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.367948 (E_RNA) where: Base-Base interactions energy: -437.640 where: short stacking energy: -173.505 Base-Backbone interact. energy: -0.280 local terms energy: -156.448246 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -580.058656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.058656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.988451 (E_RNA) where: Base-Base interactions energy: -420.762 where: short stacking energy: -163.347 Base-Backbone interact. energy: -0.001 local terms energy: -160.225343 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -575.223536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.223536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.242396 (E_RNA) where: Base-Base interactions energy: -422.784 where: short stacking energy: -161.553 Base-Backbone interact. energy: -0.007 local terms energy: -152.451542 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -566.041342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.041342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.593430 (E_RNA) where: Base-Base interactions energy: -416.038 where: short stacking energy: -165.436 Base-Backbone interact. energy: -0.019 local terms energy: -150.536377 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -50.134 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: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -561.717090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.717090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.330198 (E_RNA) where: Base-Base interactions energy: -424.756 where: short stacking energy: -160.242 Base-Backbone interact. energy: -0.001 local terms energy: -137.572750 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -544.320441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.320441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.427756 (E_RNA) where: Base-Base interactions energy: -401.433 where: short stacking energy: -151.638 Base-Backbone interact. energy: 0.540 local terms energy: -143.533999 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -605.161922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.161922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.384091 (E_RNA) where: Base-Base interactions energy: -438.156 where: short stacking energy: -173.126 Base-Backbone interact. energy: -0.005 local terms energy: -167.223709 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -50.416 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: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -613.411553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.411553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.592426 (E_RNA) where: Base-Base interactions energy: -443.067 where: short stacking energy: -168.995 Base-Backbone interact. energy: -0.001 local terms energy: -170.524227 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -48.306 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: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -593.893946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.893946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.129263 (E_RNA) where: Base-Base interactions energy: -434.052 where: short stacking energy: -165.256 Base-Backbone interact. energy: -0.281 local terms energy: -159.796648 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -49.569 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: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -598.415260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.415260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.489148 (E_RNA) where: Base-Base interactions energy: -435.316 where: short stacking energy: -167.099 Base-Backbone interact. energy: -0.000 local terms energy: -163.172756 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -51.418 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: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -593.357728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.357728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.547875 (E_RNA) where: Base-Base interactions energy: -429.799 where: short stacking energy: -166.719 Base-Backbone interact. energy: -0.004 local terms energy: -163.744099 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -571.460111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.460111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.076827 (E_RNA) where: Base-Base interactions energy: -427.093 where: short stacking energy: -168.371 Base-Backbone interact. energy: -0.014 local terms energy: -144.970460 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -570.970365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.970365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.056210 (E_RNA) where: Base-Base interactions energy: -423.843 where: short stacking energy: -164.149 Base-Backbone interact. energy: -0.002 local terms energy: -147.210635 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -50.216 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: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -549.166097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.166097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.331152 (E_RNA) where: Base-Base interactions energy: -410.852 where: short stacking energy: -158.965 Base-Backbone interact. energy: 0.632 local terms energy: -139.111216 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -46.224 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: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -558.931660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.931660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.380062 (E_RNA) where: Base-Base interactions energy: -415.766 where: short stacking energy: -163.060 Base-Backbone interact. energy: -0.028 local terms energy: -143.585687 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -50.495 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: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -542.589854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.589854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.149640 (E_RNA) where: Base-Base interactions energy: -405.006 where: short stacking energy: -151.410 Base-Backbone interact. energy: -0.003 local terms energy: -139.004986 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -613.300627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.300627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.672451 (E_RNA) where: Base-Base interactions energy: -446.140 where: short stacking energy: -177.718 Base-Backbone interact. energy: -0.005 local terms energy: -167.527088 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -52.427 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -602.251384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.251384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.320654 (E_RNA) where: Base-Base interactions energy: -441.888 where: short stacking energy: -167.379 Base-Backbone interact. energy: -0.042 local terms energy: -160.429368 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -34.107 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -593.383810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.383810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.420328 (E_RNA) where: Base-Base interactions energy: -446.199 where: short stacking energy: -169.967 Base-Backbone interact. energy: -0.280 local terms energy: -146.941384 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -49.307 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: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -597.850851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.850851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.988652 (E_RNA) where: Base-Base interactions energy: -434.097 where: short stacking energy: -166.245 Base-Backbone interact. energy: -0.001 local terms energy: -163.890979 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -570.338930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.338930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.695328 (E_RNA) where: Base-Base interactions energy: -430.227 where: short stacking energy: -166.559 Base-Backbone interact. energy: -0.002 local terms energy: -140.466198 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -583.620100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.620100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.669530 (E_RNA) where: Base-Base interactions energy: -417.318 where: short stacking energy: -168.131 Base-Backbone interact. energy: -0.634 local terms energy: -166.717611 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -572.609106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.609106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.874741 (E_RNA) where: Base-Base interactions energy: -418.899 where: short stacking energy: -162.259 Base-Backbone interact. energy: -0.002 local terms energy: -153.972970 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -48.654 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: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -565.771374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.771374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.305096 (E_RNA) where: Base-Base interactions energy: -419.960 where: short stacking energy: -155.598 Base-Backbone interact. energy: -0.002 local terms energy: -146.343966 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -49.592 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: 363 Temperature: 1.300000 Total energy: -562.290249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.290249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.678752 (E_RNA) where: Base-Base interactions energy: -422.291 where: short stacking energy: -164.205 Base-Backbone interact. energy: -0.014 local terms energy: -140.373360 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -48.829 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: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -549.092974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.092974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.498808 (E_RNA) where: Base-Base interactions energy: -406.202 where: short stacking energy: -152.488 Base-Backbone interact. energy: -0.086 local terms energy: -143.210945 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -46.262 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: 3 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -606.200482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.200482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.276235 (E_RNA) where: Base-Base interactions energy: -443.396 where: short stacking energy: -173.992 Base-Backbone interact. energy: 0.027 local terms energy: -162.907315 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -603.271381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.271381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.616007 (E_RNA) where: Base-Base interactions energy: -442.838 where: short stacking energy: -174.218 Base-Backbone interact. energy: -0.043 local terms energy: -160.770160 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.345 (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: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -598.517632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.517632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.564227 (E_RNA) where: Base-Base interactions energy: -441.571 where: short stacking energy: -169.994 Base-Backbone interact. energy: -0.001 local terms energy: -156.992643 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -586.342095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.342095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.631429 (E_RNA) where: Base-Base interactions energy: -431.052 where: short stacking energy: -164.029 Base-Backbone interact. energy: -0.023 local terms energy: -155.555661 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -585.471437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.471437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.838157 (E_RNA) where: Base-Base interactions energy: -436.772 where: short stacking energy: -168.175 Base-Backbone interact. energy: -0.004 local terms energy: -149.062508 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -565.039577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.039577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.385803 (E_RNA) where: Base-Base interactions energy: -422.603 where: short stacking energy: -162.820 Base-Backbone interact. energy: -0.001 local terms energy: -142.781662 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -568.815434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.815434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.898574 (E_RNA) where: Base-Base interactions energy: -423.018 where: short stacking energy: -160.488 Base-Backbone interact. energy: -0.017 local terms energy: -145.863571 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -566.039004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.039004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.582718 (E_RNA) where: Base-Base interactions energy: -414.503 where: short stacking energy: -157.728 Base-Backbone interact. energy: -0.000 local terms energy: -152.079038 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -48.799 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: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -565.500087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.500087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.751058 (E_RNA) where: Base-Base interactions energy: -418.408 where: short stacking energy: -159.877 Base-Backbone interact. energy: -0.001 local terms energy: -147.342338 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -541.437165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.437165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.670182 (E_RNA) where: Base-Base interactions energy: -397.432 where: short stacking energy: -147.668 Base-Backbone interact. energy: -0.007 local terms energy: -144.231049 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -46.270 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: 1, replica: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -606.332172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.332172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.472612 (E_RNA) where: Base-Base interactions energy: -443.190 where: short stacking energy: -172.038 Base-Backbone interact. energy: -0.001 local terms energy: -163.281868 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -606.479743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.479743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.665028 (E_RNA) where: Base-Base interactions energy: -453.455 where: short stacking energy: -179.074 Base-Backbone interact. energy: -0.002 local terms energy: -153.208222 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -50.203 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: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -594.225699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.225699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.429466 (E_RNA) where: Base-Base interactions energy: -437.180 where: short stacking energy: -167.419 Base-Backbone interact. energy: -0.241 local terms energy: -157.008698 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -592.084623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.084623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.175671 (E_RNA) where: Base-Base interactions energy: -435.023 where: short stacking energy: -164.702 Base-Backbone interact. energy: -0.001 local terms energy: -157.151180 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -590.446454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.446454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.610417 (E_RNA) where: Base-Base interactions energy: -428.690 where: short stacking energy: -166.259 Base-Backbone interact. energy: -0.000 local terms energy: -161.920569 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -566.823665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.823665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.066923 (E_RNA) where: Base-Base interactions energy: -419.823 where: short stacking energy: -160.555 Base-Backbone interact. energy: -0.007 local terms energy: -147.236992 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -569.688672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.688672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.099044 (E_RNA) where: Base-Base interactions energy: -419.513 where: short stacking energy: -159.093 Base-Backbone interact. energy: -0.001 local terms energy: -150.584616 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -51.917 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -559.167342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.167342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.749480 (E_RNA) where: Base-Base interactions energy: -407.795 where: short stacking energy: -159.722 Base-Backbone interact. energy: -0.001 local terms energy: -151.953556 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -50.341 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: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -563.797006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.797006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.240497 (E_RNA) where: Base-Base interactions energy: -415.770 where: short stacking energy: -159.535 Base-Backbone interact. energy: -0.004 local terms energy: -148.466296 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -556.037834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.037834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.293954 (E_RNA) where: Base-Base interactions energy: -417.875 where: short stacking energy: -161.956 Base-Backbone interact. energy: -0.007 local terms energy: -138.411133 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -46.374 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: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -608.589186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.589186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.679471 (E_RNA) where: Base-Base interactions energy: -444.088 where: short stacking energy: -171.588 Base-Backbone interact. energy: -0.001 local terms energy: -164.590993 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -601.582280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.582280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.803728 (E_RNA) where: Base-Base interactions energy: -443.641 where: short stacking energy: -171.413 Base-Backbone interact. energy: -0.001 local terms energy: -158.161975 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -596.358534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.358534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.747604 (E_RNA) where: Base-Base interactions energy: -435.494 where: short stacking energy: -171.272 Base-Backbone interact. energy: -0.046 local terms energy: -161.207229 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -586.354650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.354650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.653904 (E_RNA) where: Base-Base interactions energy: -421.737 where: short stacking energy: -163.104 Base-Backbone interact. energy: -0.420 local terms energy: -164.497259 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -50.498 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: 366 Temperature: 1.100000 Total energy: -584.730276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.730276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.951087 (E_RNA) where: Base-Base interactions energy: -430.508 where: short stacking energy: -167.396 Base-Backbone interact. energy: -0.001 local terms energy: -154.441646 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -51.109 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: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -588.113140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.113140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.428220 (E_RNA) where: Base-Base interactions energy: -431.428 where: short stacking energy: -162.508 Base-Backbone interact. energy: -0.001 local terms energy: -156.999543 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -51.763 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: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -574.748606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.748606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.002306 (E_RNA) where: Base-Base interactions energy: -424.543 where: short stacking energy: -159.871 Base-Backbone interact. energy: -0.003 local terms energy: -150.456602 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -548.390434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.390434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.983026 (E_RNA) where: Base-Base interactions energy: -409.163 where: short stacking energy: -157.622 Base-Backbone interact. energy: -0.007 local terms energy: -139.813142 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -48.246 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: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -556.610511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.610511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.790344 (E_RNA) where: Base-Base interactions energy: -419.902 where: short stacking energy: -153.364 Base-Backbone interact. energy: -0.005 local terms energy: -136.883725 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -547.107771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.107771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.702622 (E_RNA) where: Base-Base interactions energy: -409.261 where: short stacking energy: -157.425 Base-Backbone interact. energy: -0.131 local terms energy: -138.311319 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -13.985 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -606.993569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.993569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.309286 (E_RNA) where: Base-Base interactions energy: -450.189 where: short stacking energy: -176.777 Base-Backbone interact. energy: -0.293 local terms energy: -157.280007 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -604.595296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.595296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.742232 (E_RNA) where: Base-Base interactions energy: -438.534 where: short stacking energy: -171.336 Base-Backbone interact. energy: -0.001 local terms energy: -166.207588 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -51.115 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: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -599.172817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.172817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.363294 (E_RNA) where: Base-Base interactions energy: -435.512 where: short stacking energy: -167.868 Base-Backbone interact. energy: -0.199 local terms energy: -163.652271 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -592.211898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.211898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.313647 (E_RNA) where: Base-Base interactions energy: -438.400 where: short stacking energy: -170.456 Base-Backbone interact. energy: -0.001 local terms energy: -153.911936 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -51.723 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: 367 Temperature: 1.100000 Total energy: -590.465460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.465460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.684850 (E_RNA) where: Base-Base interactions energy: -433.454 where: short stacking energy: -169.848 Base-Backbone interact. energy: -0.001 local terms energy: -159.079167 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.849 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -572.396088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.396088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.435058 (E_RNA) where: Base-Base interactions energy: -428.560 where: short stacking energy: -170.641 Base-Backbone interact. energy: -0.001 local terms energy: -143.874764 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -11.207 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -576.364608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.364608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.685286 (E_RNA) where: Base-Base interactions energy: -422.388 where: short stacking energy: -164.852 Base-Backbone interact. energy: -0.075 local terms energy: -154.222978 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -565.201978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.201978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.407548 (E_RNA) where: Base-Base interactions energy: -413.130 where: short stacking energy: -161.394 Base-Backbone interact. energy: -0.003 local terms energy: -152.274313 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -48.380 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: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -555.043883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.043883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.557842 (E_RNA) where: Base-Base interactions energy: -405.215 where: short stacking energy: -152.696 Base-Backbone interact. energy: -0.003 local terms energy: -150.340074 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -542.674918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.674918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.028594 (E_RNA) where: Base-Base interactions energy: -412.833 where: short stacking energy: -151.991 Base-Backbone interact. energy: -0.027 local terms energy: -130.274967 where: bonds (distance) C4'-P energy: -7.462 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -610.045065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.045065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.281973 (E_RNA) where: Base-Base interactions energy: -442.568 where: short stacking energy: -168.674 Base-Backbone interact. energy: -0.000 local terms energy: -167.713367 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -51.365 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: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -606.241181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.241181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.378357 (E_RNA) where: Base-Base interactions energy: -441.261 where: short stacking energy: -169.401 Base-Backbone interact. energy: -0.003 local terms energy: -165.114308 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -52.691 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -591.640121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.640121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.029595 (E_RNA) where: Base-Base interactions energy: -428.601 where: short stacking energy: -166.532 Base-Backbone interact. energy: -0.018 local terms energy: -163.411052 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -36.755 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -595.384539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.384539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.513794 (E_RNA) where: Base-Base interactions energy: -435.642 where: short stacking energy: -167.369 Base-Backbone interact. energy: -0.026 local terms energy: -159.845905 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -582.915673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.915673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.145256 (E_RNA) where: Base-Base interactions energy: -427.294 where: short stacking energy: -163.435 Base-Backbone interact. energy: -0.002 local terms energy: -155.849788 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -575.832290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.832290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.210323 (E_RNA) where: Base-Base interactions energy: -421.017 where: short stacking energy: -162.345 Base-Backbone interact. energy: -0.011 local terms energy: -155.182227 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -570.409830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.409830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.657280 (E_RNA) where: Base-Base interactions energy: -419.636 where: short stacking energy: -164.520 Base-Backbone interact. energy: -0.004 local terms energy: -151.017329 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -580.534776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.534776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.966098 (E_RNA) where: Base-Base interactions energy: -425.975 where: short stacking energy: -164.821 Base-Backbone interact. energy: -0.001 local terms energy: -154.990933 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -548.093754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.093754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.548672 (E_RNA) where: Base-Base interactions energy: -410.163 where: short stacking energy: -154.362 Base-Backbone interact. energy: -0.001 local terms energy: -138.499773 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -549.832296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.832296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.292734 (E_RNA) where: Base-Base interactions energy: -413.153 where: short stacking energy: -164.353 Base-Backbone interact. energy: -0.008 local terms energy: -137.132062 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -613.371085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.371085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.554834 (E_RNA) where: Base-Base interactions energy: -448.789 where: short stacking energy: -173.858 Base-Backbone interact. energy: -0.002 local terms energy: -164.764713 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -602.003259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.003259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.195852 (E_RNA) where: Base-Base interactions energy: -442.404 where: short stacking energy: -173.477 Base-Backbone interact. energy: -0.002 local terms energy: -159.789874 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -592.693691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.693691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.938589 (E_RNA) where: Base-Base interactions energy: -442.317 where: short stacking energy: -170.368 Base-Backbone interact. energy: 3.920 local terms energy: -154.541824 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -587.579098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.579098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.381981 (E_RNA) where: Base-Base interactions energy: -431.404 where: short stacking energy: -169.534 Base-Backbone interact. energy: -0.004 local terms energy: -156.974021 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -51.154 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: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -582.533769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.533769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.650469 (E_RNA) where: Base-Base interactions energy: -429.683 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.008 local terms energy: -152.959495 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -49.185 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: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -582.287775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.287775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.448443 (E_RNA) where: Base-Base interactions energy: -435.180 where: short stacking energy: -162.414 Base-Backbone interact. energy: -0.003 local terms energy: -147.265898 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -49.321 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: 369 Temperature: 1.200000 Total energy: -575.611962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.611962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.226238 (E_RNA) where: Base-Base interactions energy: -422.976 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.002 local terms energy: -153.407054 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -553.768898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.768898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.982842 (E_RNA) where: Base-Base interactions energy: -413.633 where: short stacking energy: -158.589 Base-Backbone interact. energy: -0.180 local terms energy: -140.170525 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -560.244587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.244587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.380566 (E_RNA) where: Base-Base interactions energy: -419.374 where: short stacking energy: -171.318 Base-Backbone interact. energy: -0.294 local terms energy: -140.712116 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -48.232 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: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -534.051570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.051570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.312178 (E_RNA) where: Base-Base interactions energy: -395.087 where: short stacking energy: -150.568 Base-Backbone interact. energy: -0.088 local terms energy: -139.137705 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -46.743 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: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -618.603281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.603281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.970960 (E_RNA) where: Base-Base interactions energy: -447.413 where: short stacking energy: -173.683 Base-Backbone interact. energy: -0.001 local terms energy: -171.557418 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -52.911 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -604.807100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.807100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.882697 (E_RNA) where: Base-Base interactions energy: -445.818 where: short stacking energy: -167.337 Base-Backbone interact. energy: -0.009 local terms energy: -159.056079 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -48.032 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: 370 Temperature: 1.000000 Total energy: -595.143650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.143650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.278407 (E_RNA) where: Base-Base interactions energy: -440.368 where: short stacking energy: -167.195 Base-Backbone interact. energy: -0.002 local terms energy: -154.908258 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -598.304288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.304288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.730836 (E_RNA) where: Base-Base interactions energy: -430.892 where: short stacking energy: -166.848 Base-Backbone interact. energy: -0.003 local terms energy: -167.835565 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -585.417486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.417486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.630568 (E_RNA) where: Base-Base interactions energy: -431.594 where: short stacking energy: -168.989 Base-Backbone interact. energy: -0.001 local terms energy: -154.035133 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -49.083 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: 370 Temperature: 1.150000 Total energy: -570.981931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.981931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.695445 (E_RNA) where: Base-Base interactions energy: -423.827 where: short stacking energy: -165.144 Base-Backbone interact. energy: -0.787 local terms energy: -147.081590 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -572.166093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.166093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.509704 (E_RNA) where: Base-Base interactions energy: -419.426 where: short stacking energy: -157.244 Base-Backbone interact. energy: -0.005 local terms energy: -153.078847 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -49.223 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: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -555.533979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.533979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.258857 (E_RNA) where: Base-Base interactions energy: -407.551 where: short stacking energy: -156.490 Base-Backbone interact. energy: -0.002 local terms energy: -149.460321 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -557.712164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.712164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.216308 (E_RNA) where: Base-Base interactions energy: -408.659 where: short stacking energy: -154.556 Base-Backbone interact. energy: -0.002 local terms energy: -149.555322 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -44.742 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: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -546.887231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.887231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.347293 (E_RNA) where: Base-Base interactions energy: -397.291 where: short stacking energy: -155.698 Base-Backbone interact. energy: -0.193 local terms energy: -149.862342 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -615.265250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.265250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.417774 (E_RNA) where: Base-Base interactions energy: -451.907 where: short stacking energy: -175.181 Base-Backbone interact. energy: -0.004 local terms energy: -163.507618 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -605.978927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.978927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.021102 (E_RNA) where: Base-Base interactions energy: -443.952 where: short stacking energy: -170.016 Base-Backbone interact. energy: -0.000 local terms energy: -162.068483 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -605.425914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.425914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.509563 (E_RNA) where: Base-Base interactions energy: -444.817 where: short stacking energy: -166.935 Base-Backbone interact. energy: -0.001 local terms energy: -160.691323 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -50.207 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: 371 Temperature: 1.050000 Total energy: -583.883763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.883763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.956869 (E_RNA) where: Base-Base interactions energy: -427.729 where: short stacking energy: -163.365 Base-Backbone interact. energy: -0.002 local terms energy: -160.102592 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.877 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -582.998074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.998074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.057488 (E_RNA) where: Base-Base interactions energy: -420.950 where: short stacking energy: -158.600 Base-Backbone interact. energy: -0.013 local terms energy: -162.094427 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -49.960 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: 6, replica: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -577.394322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.394322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.665562 (E_RNA) where: Base-Base interactions energy: -420.072 where: short stacking energy: -164.596 Base-Backbone interact. energy: -0.002 local terms energy: -159.137175 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -577.160572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.160572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.344075 (E_RNA) where: Base-Base interactions energy: -427.187 where: short stacking energy: -168.350 Base-Backbone interact. energy: -0.001 local terms energy: -150.156480 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -564.937613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.937613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.414732 (E_RNA) where: Base-Base interactions energy: -417.459 where: short stacking energy: -162.113 Base-Backbone interact. energy: -0.001 local terms energy: -147.954631 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -47.676 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: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -546.781329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.781329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.020574 (E_RNA) where: Base-Base interactions energy: -416.493 where: short stacking energy: -158.648 Base-Backbone interact. energy: -0.001 local terms energy: -130.526268 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -47.696 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: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -550.934522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.934522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.266722 (E_RNA) where: Base-Base interactions energy: -412.722 where: short stacking energy: -160.611 Base-Backbone interact. energy: -0.629 local terms energy: -137.915716 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -606.261758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.261758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.470936 (E_RNA) where: Base-Base interactions energy: -442.656 where: short stacking energy: -172.013 Base-Backbone interact. energy: -0.158 local terms energy: -163.656646 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -50.571 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: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -605.453930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.453930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.846273 (E_RNA) where: Base-Base interactions energy: -438.121 where: short stacking energy: -171.839 Base-Backbone interact. energy: -0.001 local terms energy: -167.723993 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -50.172 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: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -590.195650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.195650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.516051 (E_RNA) where: Base-Base interactions energy: -435.371 where: short stacking energy: -167.070 Base-Backbone interact. energy: -0.003 local terms energy: -156.513544 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -591.669128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.669128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.005563 (E_RNA) where: Base-Base interactions energy: -435.634 where: short stacking energy: -168.691 Base-Backbone interact. energy: -0.001 local terms energy: -156.371141 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -49.829 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: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -583.309086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.309086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.692393 (E_RNA) where: Base-Base interactions energy: -431.243 where: short stacking energy: -162.978 Base-Backbone interact. energy: -0.001 local terms energy: -152.448895 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -50.058 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: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -584.082746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.082746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.474097 (E_RNA) where: Base-Base interactions energy: -428.961 where: short stacking energy: -170.932 Base-Backbone interact. energy: -0.001 local terms energy: -155.511419 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -51.957 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: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -576.915246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.915246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.379216 (E_RNA) where: Base-Base interactions energy: -430.735 where: short stacking energy: -163.192 Base-Backbone interact. energy: -0.004 local terms energy: -146.640325 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -566.885849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.885849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.343223 (E_RNA) where: Base-Base interactions energy: -415.194 where: short stacking energy: -163.515 Base-Backbone interact. energy: -0.064 local terms energy: -152.085204 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -48.457 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: 372 Temperature: 1.300000 Total energy: -546.957680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.957680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.465314 (E_RNA) where: Base-Base interactions energy: -405.602 where: short stacking energy: -151.668 Base-Backbone interact. energy: -0.002 local terms energy: -141.861176 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -43.443 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: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -543.739168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.739168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.947029 (E_RNA) where: Base-Base interactions energy: -395.519 where: short stacking energy: -154.958 Base-Backbone interact. energy: -0.077 local terms energy: -149.351564 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -45.143 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: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -608.159628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.159628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.472794 (E_RNA) where: Base-Base interactions energy: -444.896 where: short stacking energy: -173.749 Base-Backbone interact. energy: -0.041 local terms energy: -163.535670 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -49.080 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: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -606.414503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.414503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.672206 (E_RNA) where: Base-Base interactions energy: -437.078 where: short stacking energy: -168.770 Base-Backbone interact. energy: -0.001 local terms energy: -169.593540 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -592.651876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.651876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.826146 (E_RNA) where: Base-Base interactions energy: -436.867 where: short stacking energy: -169.055 Base-Backbone interact. energy: -0.000 local terms energy: -155.958565 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -592.985723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.985723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.029449 (E_RNA) where: Base-Base interactions energy: -432.847 where: short stacking energy: -166.772 Base-Backbone interact. energy: -0.001 local terms energy: -160.515774 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -594.418146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.418146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.510252 (E_RNA) where: Base-Base interactions energy: -435.840 where: short stacking energy: -170.308 Base-Backbone interact. energy: 0.234 local terms energy: -158.904184 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -52.891 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -590.468539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.468539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.853012 (E_RNA) where: Base-Base interactions energy: -429.915 where: short stacking energy: -165.621 Base-Backbone interact. energy: -0.253 local terms energy: -161.432379 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -575.872791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.872791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.228386 (E_RNA) where: Base-Base interactions energy: -429.441 where: short stacking energy: -164.886 Base-Backbone interact. energy: -0.001 local terms energy: -147.831583 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -563.590632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.590632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.290789 (E_RNA) where: Base-Base interactions energy: -413.313 where: short stacking energy: -156.756 Base-Backbone interact. energy: -0.010 local terms energy: -150.967728 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -50.767 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: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -548.869273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.869273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.173266 (E_RNA) where: Base-Base interactions energy: -414.848 where: short stacking energy: -153.437 Base-Backbone interact. energy: -0.003 local terms energy: -134.321873 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -49.155 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: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -544.320770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.320770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.207477 (E_RNA) where: Base-Base interactions energy: -403.398 where: short stacking energy: -159.950 Base-Backbone interact. energy: -0.006 local terms energy: -141.803453 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -609.806063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.806063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.091358 (E_RNA) where: Base-Base interactions energy: -444.183 where: short stacking energy: -170.774 Base-Backbone interact. energy: -0.032 local terms energy: -165.876462 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -596.556994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.556994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.832343 (E_RNA) where: Base-Base interactions energy: -438.968 where: short stacking energy: -171.811 Base-Backbone interact. energy: -0.170 local terms energy: -160.585766 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.892 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -600.726286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.726286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.767723 (E_RNA) where: Base-Base interactions energy: -437.842 where: short stacking energy: -169.667 Base-Backbone interact. energy: -0.000 local terms energy: -164.029898 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -596.402926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.402926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.646283 (E_RNA) where: Base-Base interactions energy: -431.696 where: short stacking energy: -168.184 Base-Backbone interact. energy: -0.003 local terms energy: -164.947642 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -51.840 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: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -589.020564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.020564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.191714 (E_RNA) where: Base-Base interactions energy: -429.060 where: short stacking energy: -168.329 Base-Backbone interact. energy: -0.001 local terms energy: -161.900453 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -590.501058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.501058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.581455 (E_RNA) where: Base-Base interactions energy: -434.709 where: short stacking energy: -165.279 Base-Backbone interact. energy: -0.006 local terms energy: -155.865737 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -48.728 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: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -566.328898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.328898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.984434 (E_RNA) where: Base-Base interactions energy: -411.650 where: short stacking energy: -156.671 Base-Backbone interact. energy: -0.170 local terms energy: -155.164221 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -558.389106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.389106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.862378 (E_RNA) where: Base-Base interactions energy: -421.945 where: short stacking energy: -161.254 Base-Backbone interact. energy: -0.047 local terms energy: -136.870527 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -546.944171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.944171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.105121 (E_RNA) where: Base-Base interactions energy: -418.074 where: short stacking energy: -160.646 Base-Backbone interact. energy: -0.005 local terms energy: -129.026625 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -48.349 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: 374 Temperature: 1.350000 Total energy: -540.794099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.794099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.381577 (E_RNA) where: Base-Base interactions energy: -412.061 where: short stacking energy: -154.959 Base-Backbone interact. energy: -0.327 local terms energy: -128.993401 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -45.851 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -604.763981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.763981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.902549 (E_RNA) where: Base-Base interactions energy: -444.239 where: short stacking energy: -173.713 Base-Backbone interact. energy: -0.049 local terms energy: -160.614001 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -51.960 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -608.063971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.063971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.563174 (E_RNA) where: Base-Base interactions energy: -440.071 where: short stacking energy: -168.369 Base-Backbone interact. energy: -0.001 local terms energy: -168.491745 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -597.771452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.771452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.147696 (E_RNA) where: Base-Base interactions energy: -441.735 where: short stacking energy: -172.509 Base-Backbone interact. energy: -0.000 local terms energy: -156.510644 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.376 (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: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -592.131836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.131836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.370683 (E_RNA) where: Base-Base interactions energy: -436.906 where: short stacking energy: -170.143 Base-Backbone interact. energy: -0.001 local terms energy: -156.163943 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -591.699582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.699582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.990640 (E_RNA) where: Base-Base interactions energy: -423.594 where: short stacking energy: -160.927 Base-Backbone interact. energy: -0.001 local terms energy: -168.395794 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -51.869 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -571.993371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.993371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.099231 (E_RNA) where: Base-Base interactions energy: -418.063 where: short stacking energy: -161.400 Base-Backbone interact. energy: -0.006 local terms energy: -154.030862 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -569.205988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.205988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.281845 (E_RNA) where: Base-Base interactions energy: -416.417 where: short stacking energy: -158.149 Base-Backbone interact. energy: -0.026 local terms energy: -152.838417 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -560.595613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.595613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.960331 (E_RNA) where: Base-Base interactions energy: -412.546 where: short stacking energy: -155.454 Base-Backbone interact. energy: -0.004 local terms energy: -148.410135 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -538.916484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.916484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.282623 (E_RNA) where: Base-Base interactions energy: -415.305 where: short stacking energy: -155.529 Base-Backbone interact. energy: 0.973 local terms energy: -124.950555 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -45.979 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: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -546.373008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.373008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.657619 (E_RNA) where: Base-Base interactions energy: -405.272 where: short stacking energy: -158.346 Base-Backbone interact. energy: -0.006 local terms energy: -141.379978 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -49.300 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: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -618.216902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.216902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.271995 (E_RNA) where: Base-Base interactions energy: -451.718 where: short stacking energy: -175.995 Base-Backbone interact. energy: -0.007 local terms energy: -166.546992 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -607.280148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.280148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.362412 (E_RNA) where: Base-Base interactions energy: -446.173 where: short stacking energy: -172.866 Base-Backbone interact. energy: -0.001 local terms energy: -161.188740 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -593.996449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.996449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.052826 (E_RNA) where: Base-Base interactions energy: -437.736 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.004 local terms energy: -156.313471 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -576.763479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.763479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.241873 (E_RNA) where: Base-Base interactions energy: -425.918 where: short stacking energy: -164.376 Base-Backbone interact. energy: -0.002 local terms energy: -151.322404 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -577.109307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.109307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.435958 (E_RNA) where: Base-Base interactions energy: -427.694 where: short stacking energy: -161.754 Base-Backbone interact. energy: -0.011 local terms energy: -149.730386 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -582.552696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.552696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.893924 (E_RNA) where: Base-Base interactions energy: -435.365 where: short stacking energy: -172.152 Base-Backbone interact. energy: -0.002 local terms energy: -147.527371 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -51.292 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: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -569.341316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.341316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.945860 (E_RNA) where: Base-Base interactions energy: -425.384 where: short stacking energy: -166.490 Base-Backbone interact. energy: 0.607 local terms energy: -145.392867 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -569.056491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.056491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.328435 (E_RNA) where: Base-Base interactions energy: -415.975 where: short stacking energy: -166.976 Base-Backbone interact. energy: -0.004 local terms energy: -153.349220 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -48.158 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: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -549.122181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.122181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.510547 (E_RNA) where: Base-Base interactions energy: -412.275 where: short stacking energy: -156.591 Base-Backbone interact. energy: -0.443 local terms energy: -136.792591 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -547.467288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.467288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.165649 (E_RNA) where: Base-Base interactions energy: -402.935 where: short stacking energy: -158.306 Base-Backbone interact. energy: -0.001 local terms energy: -145.229992 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -47.276 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: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -614.473509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.473509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.799184 (E_RNA) where: Base-Base interactions energy: -439.727 where: short stacking energy: -171.132 Base-Backbone interact. energy: -0.000 local terms energy: -175.071633 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -49.519 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: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -590.289020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.289020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.588080 (E_RNA) where: Base-Base interactions energy: -427.435 where: short stacking energy: -162.579 Base-Backbone interact. energy: -0.001 local terms energy: -163.233812 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -592.219144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.219144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.626664 (E_RNA) where: Base-Base interactions energy: -434.570 where: short stacking energy: -167.761 Base-Backbone interact. energy: -0.587 local terms energy: -157.469321 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -595.154614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.154614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.181901 (E_RNA) where: Base-Base interactions energy: -434.111 where: short stacking energy: -169.699 Base-Backbone interact. energy: -0.046 local terms energy: -161.025158 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -582.020156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.020156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.519050 (E_RNA) where: Base-Base interactions energy: -425.387 where: short stacking energy: -163.495 Base-Backbone interact. energy: -0.156 local terms energy: -157.103131 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -581.386520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.386520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.478700 (E_RNA) where: Base-Base interactions energy: -424.100 where: short stacking energy: -162.710 Base-Backbone interact. energy: -0.001 local terms energy: -160.446382 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.069 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -574.938579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.938579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.053602 (E_RNA) where: Base-Base interactions energy: -429.173 where: short stacking energy: -166.375 Base-Backbone interact. energy: -0.001 local terms energy: -145.879630 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -566.346929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.346929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.639012 (E_RNA) where: Base-Base interactions energy: -425.370 where: short stacking energy: -166.108 Base-Backbone interact. energy: -0.056 local terms energy: -141.212784 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -550.215789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.215789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.697309 (E_RNA) where: Base-Base interactions energy: -406.338 where: short stacking energy: -154.697 Base-Backbone interact. energy: -0.002 local terms energy: -144.358100 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -534.617537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.617537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.089945 (E_RNA) where: Base-Base interactions energy: -397.966 where: short stacking energy: -152.356 Base-Backbone interact. energy: -0.008 local terms energy: -137.115822 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -42.939 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: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -597.599952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.599952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.881872 (E_RNA) where: Base-Base interactions energy: -439.586 where: short stacking energy: -169.467 Base-Backbone interact. energy: -0.009 local terms energy: -158.287149 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -595.871984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.871984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.236337 (E_RNA) where: Base-Base interactions energy: -435.859 where: short stacking energy: -167.784 Base-Backbone interact. energy: -0.000 local terms energy: -160.376450 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -598.835565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.835565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.020473 (E_RNA) where: Base-Base interactions energy: -435.353 where: short stacking energy: -167.541 Base-Backbone interact. energy: -0.697 local terms energy: -162.970608 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -586.388006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.388006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.658750 (E_RNA) where: Base-Base interactions energy: -438.961 where: short stacking energy: -171.861 Base-Backbone interact. energy: -0.016 local terms energy: -147.682294 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -580.374876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.374876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.642815 (E_RNA) where: Base-Base interactions energy: -421.060 where: short stacking energy: -159.163 Base-Backbone interact. energy: -0.002 local terms energy: -159.581330 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -50.642 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: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -574.253686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.253686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.759681 (E_RNA) where: Base-Base interactions energy: -420.726 where: short stacking energy: -163.944 Base-Backbone interact. energy: -0.009 local terms energy: -154.040228 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.506 (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: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -558.324048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.324048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.631080 (E_RNA) where: Base-Base interactions energy: -404.383 where: short stacking energy: -152.987 Base-Backbone interact. energy: -0.300 local terms energy: -153.947526 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -571.378241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.378241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.709358 (E_RNA) where: Base-Base interactions energy: -417.384 where: short stacking energy: -163.852 Base-Backbone interact. energy: -0.001 local terms energy: -154.324726 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -49.831 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: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -546.489101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.489101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.861614 (E_RNA) where: Base-Base interactions energy: -403.254 where: short stacking energy: -151.166 Base-Backbone interact. energy: -0.005 local terms energy: -143.601930 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -48.062 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: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -545.656859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.656859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.000050 (E_RNA) where: Base-Base interactions energy: -402.544 where: short stacking energy: -154.424 Base-Backbone interact. energy: -0.001 local terms energy: -143.454879 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -47.252 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: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -609.555749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.555749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.941108 (E_RNA) where: Base-Base interactions energy: -446.723 where: short stacking energy: -173.617 Base-Backbone interact. energy: -0.156 local terms energy: -163.061666 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -605.527452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.527452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.830723 (E_RNA) where: Base-Base interactions energy: -444.272 where: short stacking energy: -167.343 Base-Backbone interact. energy: -0.001 local terms energy: -161.557456 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -50.986 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: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -596.528248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.528248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.815550 (E_RNA) where: Base-Base interactions energy: -435.100 where: short stacking energy: -170.017 Base-Backbone interact. energy: -0.001 local terms energy: -161.715238 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -50.997 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: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -591.548454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.548454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.916675 (E_RNA) where: Base-Base interactions energy: -430.710 where: short stacking energy: -168.597 Base-Backbone interact. energy: -0.002 local terms energy: -161.204557 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -576.441834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.441834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.622095 (E_RNA) where: Base-Base interactions energy: -424.898 where: short stacking energy: -160.765 Base-Backbone interact. energy: -0.123 local terms energy: -151.600662 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -47.545 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: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -568.676344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.676344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.181145 (E_RNA) where: Base-Base interactions energy: -410.833 where: short stacking energy: -161.090 Base-Backbone interact. energy: -0.000 local terms energy: -158.347344 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -571.886785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.886785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.284280 (E_RNA) where: Base-Base interactions energy: -428.152 where: short stacking energy: -168.142 Base-Backbone interact. energy: -0.001 local terms energy: -145.741118 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -559.539330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.539330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.054357 (E_RNA) where: Base-Base interactions energy: -408.104 where: short stacking energy: -155.910 Base-Backbone interact. energy: -0.007 local terms energy: -151.942541 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -558.226253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.226253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.739108 (E_RNA) where: Base-Base interactions energy: -410.275 where: short stacking energy: -154.711 Base-Backbone interact. energy: -0.007 local terms energy: -148.456973 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -554.223555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.223555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.528997 (E_RNA) where: Base-Base interactions energy: -410.599 where: short stacking energy: -155.363 Base-Backbone interact. energy: -0.631 local terms energy: -143.299430 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -50.774 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: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -603.954012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.954012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.065046 (E_RNA) where: Base-Base interactions energy: -449.034 where: short stacking energy: -173.409 Base-Backbone interact. energy: -0.280 local terms energy: -154.751513 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -51.155 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: 380 Temperature: 0.950000 Total energy: -597.841688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.841688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.185233 (E_RNA) where: Base-Base interactions energy: -434.283 where: short stacking energy: -167.148 Base-Backbone interact. energy: -0.001 local terms energy: -163.900761 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -50.393 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: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -602.213798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.213798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.442126 (E_RNA) where: Base-Base interactions energy: -442.766 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.000 local terms energy: -159.867125 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -589.296342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.296342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.807879 (E_RNA) where: Base-Base interactions energy: -432.521 where: short stacking energy: -169.298 Base-Backbone interact. energy: -0.000 local terms energy: -157.286505 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -591.069665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.069665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.549369 (E_RNA) where: Base-Base interactions energy: -433.173 where: short stacking energy: -163.960 Base-Backbone interact. energy: -0.000 local terms energy: -158.376299 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -574.009968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.009968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.580326 (E_RNA) where: Base-Base interactions energy: -421.600 where: short stacking energy: -165.505 Base-Backbone interact. energy: -1.043 local terms energy: -151.937602 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -48.766 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: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -570.051746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.051746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.120897 (E_RNA) where: Base-Base interactions energy: -430.355 where: short stacking energy: -164.616 Base-Backbone interact. energy: -0.011 local terms energy: -139.754344 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -48.397 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: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -551.691518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.691518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.972838 (E_RNA) where: Base-Base interactions energy: -415.825 where: short stacking energy: -161.913 Base-Backbone interact. energy: -0.047 local terms energy: -138.677944 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.577 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -555.253957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.253957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.007616 (E_RNA) where: Base-Base interactions energy: -413.761 where: short stacking energy: -158.787 Base-Backbone interact. energy: -0.002 local terms energy: -142.245117 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -50.265 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: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -565.986249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.986249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.274153 (E_RNA) where: Base-Base interactions energy: -417.954 where: short stacking energy: -159.487 Base-Backbone interact. energy: -0.002 local terms energy: -148.318503 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -612.523841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.523841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.815054 (E_RNA) where: Base-Base interactions energy: -445.210 where: short stacking energy: -174.435 Base-Backbone interact. energy: -0.001 local terms energy: -167.603630 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -51.472 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: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -604.582942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.582942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.794588 (E_RNA) where: Base-Base interactions energy: -442.651 where: short stacking energy: -170.387 Base-Backbone interact. energy: -0.001 local terms energy: -162.142417 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -48.127 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: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -598.386543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.386543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.571729 (E_RNA) where: Base-Base interactions energy: -434.808 where: short stacking energy: -166.967 Base-Backbone interact. energy: 1.791 local terms energy: -165.554238 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -593.154683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.154683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.212789 (E_RNA) where: Base-Base interactions energy: -434.126 where: short stacking energy: -168.221 Base-Backbone interact. energy: -0.000 local terms energy: -159.086767 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -584.574068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.574068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.965164 (E_RNA) where: Base-Base interactions energy: -424.796 where: short stacking energy: -162.241 Base-Backbone interact. energy: -0.005 local terms energy: -160.165105 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -565.649848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.649848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.165377 (E_RNA) where: Base-Base interactions energy: -420.828 where: short stacking energy: -162.733 Base-Backbone interact. energy: -0.240 local terms energy: -145.096924 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -46.436 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -561.739029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.739029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.888772 (E_RNA) where: Base-Base interactions energy: -408.369 where: short stacking energy: -158.619 Base-Backbone interact. energy: -0.343 local terms energy: -153.176730 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -50.068 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: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -564.194527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.194527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.558046 (E_RNA) where: Base-Base interactions energy: -419.505 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.131 local terms energy: -144.922381 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -538.886553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.886553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.629588 (E_RNA) where: Base-Base interactions energy: -407.462 where: short stacking energy: -153.039 Base-Backbone interact. energy: -0.577 local terms energy: -131.902079 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: 0.743 (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: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -551.452638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.452638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.103307 (E_RNA) where: Base-Base interactions energy: -416.465 where: short stacking energy: -163.343 Base-Backbone interact. energy: -0.157 local terms energy: -135.481180 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -612.890051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.890051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.119671 (E_RNA) where: Base-Base interactions energy: -450.823 where: short stacking energy: -176.865 Base-Backbone interact. energy: -0.290 local terms energy: -162.066725 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -598.057252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.057252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.449322 (E_RNA) where: Base-Base interactions energy: -437.016 where: short stacking energy: -170.071 Base-Backbone interact. energy: -0.001 local terms energy: -161.432453 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -52.131 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: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -598.544298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.544298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.793542 (E_RNA) where: Base-Base interactions energy: -446.899 where: short stacking energy: -170.934 Base-Backbone interact. energy: -0.050 local terms energy: -151.845313 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -48.680 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: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -586.169445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.169445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.247075 (E_RNA) where: Base-Base interactions energy: -425.669 where: short stacking energy: -165.760 Base-Backbone interact. energy: -0.000 local terms energy: -160.756740 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -571.765229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.765229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.108211 (E_RNA) where: Base-Base interactions energy: -415.966 where: short stacking energy: -162.766 Base-Backbone interact. energy: -0.003 local terms energy: -156.139039 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -49.817 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: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -578.669406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.669406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.801713 (E_RNA) where: Base-Base interactions energy: -431.299 where: short stacking energy: -162.078 Base-Backbone interact. energy: -0.001 local terms energy: -147.611702 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.132 (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: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -573.208533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.208533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.607473 (E_RNA) where: Base-Base interactions energy: -431.477 where: short stacking energy: -167.926 Base-Backbone interact. energy: -0.280 local terms energy: -141.851018 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -553.416625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.416625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.714376 (E_RNA) where: Base-Base interactions energy: -411.468 where: short stacking energy: -159.201 Base-Backbone interact. energy: -0.005 local terms energy: -142.241627 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -559.855245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.855245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.104693 (E_RNA) where: Base-Base interactions energy: -415.988 where: short stacking energy: -161.420 Base-Backbone interact. energy: -0.205 local terms energy: -143.911494 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -49.658 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: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -531.094726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.094726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.351941 (E_RNA) where: Base-Base interactions energy: -399.878 where: short stacking energy: -150.351 Base-Backbone interact. energy: -0.001 local terms energy: -132.058785 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -46.321 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -608.427636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.427636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.676016 (E_RNA) where: Base-Base interactions energy: -444.012 where: short stacking energy: -171.856 Base-Backbone interact. energy: -0.001 local terms energy: -164.662336 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -600.350611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.350611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.890458 (E_RNA) where: Base-Base interactions energy: -434.844 where: short stacking energy: -168.553 Base-Backbone interact. energy: -0.016 local terms energy: -166.030769 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -595.496316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.496316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.573201 (E_RNA) where: Base-Base interactions energy: -446.459 where: short stacking energy: -174.886 Base-Backbone interact. energy: -0.002 local terms energy: -149.111831 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -49.463 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: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -581.601655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.601655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.006605 (E_RNA) where: Base-Base interactions energy: -432.525 where: short stacking energy: -167.393 Base-Backbone interact. energy: -0.001 local terms energy: -149.480585 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -579.670869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.670869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.930697 (E_RNA) where: Base-Base interactions energy: -422.144 where: short stacking energy: -158.688 Base-Backbone interact. energy: -0.003 local terms energy: -159.019257 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -567.248270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.248270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.907917 (E_RNA) where: Base-Base interactions energy: -417.139 where: short stacking energy: -166.155 Base-Backbone interact. energy: -0.154 local terms energy: -150.615468 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -51.052 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: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -559.371764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.371764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.134066 (E_RNA) where: Base-Base interactions energy: -414.738 where: short stacking energy: -158.738 Base-Backbone interact. energy: -0.003 local terms energy: -145.393097 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -571.417095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.417095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.998231 (E_RNA) where: Base-Base interactions energy: -417.416 where: short stacking energy: -162.124 Base-Backbone interact. energy: -0.220 local terms energy: -154.361339 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -48.560 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: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -530.943559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.943559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.364453 (E_RNA) where: Base-Base interactions energy: -401.555 where: short stacking energy: -150.843 Base-Backbone interact. energy: -0.009 local terms energy: -129.800392 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -45.099 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -548.307064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.307064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.585484 (E_RNA) where: Base-Base interactions energy: -415.038 where: short stacking energy: -153.933 Base-Backbone interact. energy: -0.001 local terms energy: -134.247433 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -606.861005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.861005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.159196 (E_RNA) where: Base-Base interactions energy: -438.234 where: short stacking energy: -171.903 Base-Backbone interact. energy: -0.003 local terms energy: -169.450522 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -601.705924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.705924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.818204 (E_RNA) where: Base-Base interactions energy: -440.208 where: short stacking energy: -168.577 Base-Backbone interact. energy: -0.001 local terms energy: -161.609375 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -51.328 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: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -607.119212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.119212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.284735 (E_RNA) where: Base-Base interactions energy: -441.065 where: short stacking energy: -171.396 Base-Backbone interact. energy: -0.241 local terms energy: -165.979316 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -591.702372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.702372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.162159 (E_RNA) where: Base-Base interactions energy: -437.889 where: short stacking energy: -170.010 Base-Backbone interact. energy: -0.001 local terms energy: -154.271936 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -594.633854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.633854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.834663 (E_RNA) where: Base-Base interactions energy: -435.424 where: short stacking energy: -173.212 Base-Backbone interact. energy: -0.002 local terms energy: -159.408460 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -570.240820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.240820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.376609 (E_RNA) where: Base-Base interactions energy: -424.463 where: short stacking energy: -163.909 Base-Backbone interact. energy: -0.007 local terms energy: -148.466785 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.560 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -575.452419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.452419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.749382 (E_RNA) where: Base-Base interactions energy: -424.611 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.001 local terms energy: -151.137486 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -568.237774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.237774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.380557 (E_RNA) where: Base-Base interactions energy: -421.968 where: short stacking energy: -168.106 Base-Backbone interact. energy: 0.577 local terms energy: -146.989088 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -49.425 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: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -552.074476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.074476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.308716 (E_RNA) where: Base-Base interactions energy: -413.942 where: short stacking energy: -159.559 Base-Backbone interact. energy: -0.001 local terms energy: -138.408082 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -535.783626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.783626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.269100 (E_RNA) where: Base-Base interactions energy: -393.481 where: short stacking energy: -152.043 Base-Backbone interact. energy: -0.073 local terms energy: -142.714242 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -45.607 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -608.506651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.506651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.649777 (E_RNA) where: Base-Base interactions energy: -443.306 where: short stacking energy: -173.352 Base-Backbone interact. energy: -0.001 local terms energy: -166.366645 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -51.915 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -600.004949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.004949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.243265 (E_RNA) where: Base-Base interactions energy: -427.061 where: short stacking energy: -164.650 Base-Backbone interact. energy: -0.001 local terms energy: -173.181404 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -51.422 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: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -602.891633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.891633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.230749 (E_RNA) where: Base-Base interactions energy: -438.800 where: short stacking energy: -172.910 Base-Backbone interact. energy: -0.000 local terms energy: -164.430878 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -596.223380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.223380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.589447 (E_RNA) where: Base-Base interactions energy: -431.895 where: short stacking energy: -163.288 Base-Backbone interact. energy: -0.189 local terms energy: -164.505070 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -577.429226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.429226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.893888 (E_RNA) where: Base-Base interactions energy: -428.690 where: short stacking energy: -165.772 Base-Backbone interact. energy: 0.442 local terms energy: -149.645889 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -48.614 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: 385 Temperature: 1.150000 Total energy: -575.893234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.893234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.186261 (E_RNA) where: Base-Base interactions energy: -421.235 where: short stacking energy: -163.101 Base-Backbone interact. energy: 0.199 local terms energy: -155.150825 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -565.796986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.796986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.110667 (E_RNA) where: Base-Base interactions energy: -416.683 where: short stacking energy: -164.201 Base-Backbone interact. energy: -0.415 local terms energy: -151.119628 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.107 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -566.332789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.332789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.541959 (E_RNA) where: Base-Base interactions energy: -412.845 where: short stacking energy: -164.324 Base-Backbone interact. energy: -0.006 local terms energy: -153.754871 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -545.962764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.962764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.372550 (E_RNA) where: Base-Base interactions energy: -415.172 where: short stacking energy: -156.408 Base-Backbone interact. energy: -0.017 local terms energy: -131.183489 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -537.963030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.963030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.187728 (E_RNA) where: Base-Base interactions energy: -406.757 where: short stacking energy: -160.422 Base-Backbone interact. energy: -0.001 local terms energy: -131.429407 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -600.951004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.951004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.312800 (E_RNA) where: Base-Base interactions energy: -435.255 where: short stacking energy: -167.120 Base-Backbone interact. energy: -0.008 local terms energy: -166.049070 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -51.419 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: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -602.514486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.514486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.727228 (E_RNA) where: Base-Base interactions energy: -443.199 where: short stacking energy: -172.427 Base-Backbone interact. energy: -0.325 local terms energy: -159.203235 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -593.212491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.212491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.758831 (E_RNA) where: Base-Base interactions energy: -430.469 where: short stacking energy: -164.779 Base-Backbone interact. energy: -0.013 local terms energy: -163.277196 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -50.677 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: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -603.142079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.142079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.611137 (E_RNA) where: Base-Base interactions energy: -439.972 where: short stacking energy: -171.169 Base-Backbone interact. energy: -0.001 local terms energy: -163.725766 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.469 (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: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -586.370441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.370441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.944821 (E_RNA) where: Base-Base interactions energy: -427.738 where: short stacking energy: -162.589 Base-Backbone interact. energy: -0.002 local terms energy: -159.205537 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -51.026 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: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -577.449471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.449471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.789090 (E_RNA) where: Base-Base interactions energy: -422.256 where: short stacking energy: -159.802 Base-Backbone interact. energy: -0.158 local terms energy: -155.374227 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -574.543816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.543816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.049674 (E_RNA) where: Base-Base interactions energy: -427.038 where: short stacking energy: -165.004 Base-Backbone interact. energy: -0.000 local terms energy: -148.011624 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -557.425618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.425618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.081617 (E_RNA) where: Base-Base interactions energy: -412.687 where: short stacking energy: -157.451 Base-Backbone interact. energy: 2.787 local terms energy: -148.182109 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -46.505 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: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -546.462554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.462554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.742648 (E_RNA) where: Base-Base interactions energy: -410.280 where: short stacking energy: -155.329 Base-Backbone interact. energy: -0.007 local terms energy: -136.455785 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -552.350085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.350085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.528094 (E_RNA) where: Base-Base interactions energy: -415.896 where: short stacking energy: -159.409 Base-Backbone interact. energy: -0.127 local terms energy: -137.005355 where: bonds (distance) C4'-P energy: -11.537 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -605.229173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.229173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.392503 (E_RNA) where: Base-Base interactions energy: -439.458 where: short stacking energy: -168.003 Base-Backbone interact. energy: -0.001 local terms energy: -165.933322 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -606.358885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.358885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.600447 (E_RNA) where: Base-Base interactions energy: -452.750 where: short stacking energy: -175.199 Base-Backbone interact. energy: -0.000 local terms energy: -154.119719 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -598.734022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.734022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.981441 (E_RNA) where: Base-Base interactions energy: -445.616 where: short stacking energy: -172.926 Base-Backbone interact. energy: -0.016 local terms energy: -153.349701 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -588.008933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.008933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.115834 (E_RNA) where: Base-Base interactions energy: -432.500 where: short stacking energy: -166.634 Base-Backbone interact. energy: -0.401 local terms energy: -155.215019 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -589.201729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.201729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.519317 (E_RNA) where: Base-Base interactions energy: -436.199 where: short stacking energy: -167.754 Base-Backbone interact. energy: -0.001 local terms energy: -153.319476 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -51.822 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: 387 Temperature: 1.150000 Total energy: -579.434787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.434787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.963939 (E_RNA) where: Base-Base interactions energy: -425.602 where: short stacking energy: -164.368 Base-Backbone interact. energy: -0.001 local terms energy: -154.360832 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -50.330 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: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -568.151962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.151962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.253482 (E_RNA) where: Base-Base interactions energy: -417.798 where: short stacking energy: -162.347 Base-Backbone interact. energy: -0.002 local terms energy: -150.454332 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -49.602 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: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -551.016754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.016754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.445898 (E_RNA) where: Base-Base interactions energy: -410.402 where: short stacking energy: -157.516 Base-Backbone interact. energy: -0.122 local terms energy: -140.921657 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -549.142862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.142862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.600760 (E_RNA) where: Base-Base interactions energy: -411.270 where: short stacking energy: -158.342 Base-Backbone interact. energy: -0.120 local terms energy: -139.264830 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -551.276425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.276425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.646820 (E_RNA) where: Base-Base interactions energy: -411.945 where: short stacking energy: -158.217 Base-Backbone interact. energy: -0.001 local terms energy: -140.583301 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -611.273841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.273841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.556518 (E_RNA) where: Base-Base interactions energy: -442.281 where: short stacking energy: -171.590 Base-Backbone interact. energy: -0.001 local terms energy: -169.724891 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -602.046349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.046349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.145347 (E_RNA) where: Base-Base interactions energy: -436.535 where: short stacking energy: -169.740 Base-Backbone interact. energy: -0.000 local terms energy: -165.609870 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -51.245 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: 388 Temperature: 1.000000 Total energy: -595.466235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.466235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.935775 (E_RNA) where: Base-Base interactions energy: -434.505 where: short stacking energy: -166.751 Base-Backbone interact. energy: -0.002 local terms energy: -161.428782 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -592.609251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.609251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.961617 (E_RNA) where: Base-Base interactions energy: -434.859 where: short stacking energy: -170.574 Base-Backbone interact. energy: -0.002 local terms energy: -158.101175 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -48.620 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: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -588.078039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.078039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.269358 (E_RNA) where: Base-Base interactions energy: -430.155 where: short stacking energy: -166.117 Base-Backbone interact. energy: -0.001 local terms energy: -158.112862 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -576.492731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.492731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.796628 (E_RNA) where: Base-Base interactions energy: -434.760 where: short stacking energy: -168.869 Base-Backbone interact. energy: -0.001 local terms energy: -142.036040 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -49.234 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: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -558.061212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.061212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.370716 (E_RNA) where: Base-Base interactions energy: -411.007 where: short stacking energy: -164.457 Base-Backbone interact. energy: -0.001 local terms energy: -147.362483 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -572.867768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.867768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.101091 (E_RNA) where: Base-Base interactions energy: -425.080 where: short stacking energy: -166.603 Base-Backbone interact. energy: -0.211 local terms energy: -147.810300 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -567.057298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.057298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.007375 (E_RNA) where: Base-Base interactions energy: -421.287 where: short stacking energy: -166.573 Base-Backbone interact. energy: -0.010 local terms energy: -146.710352 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -534.980798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.980798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.198299 (E_RNA) where: Base-Base interactions energy: -390.240 where: short stacking energy: -142.435 Base-Backbone interact. energy: -0.012 local terms energy: -145.164845 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -608.145718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.145718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.786522 (E_RNA) where: Base-Base interactions energy: -441.857 where: short stacking energy: -177.241 Base-Backbone interact. energy: -0.001 local terms energy: -167.756518 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -605.868822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.868822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.069665 (E_RNA) where: Base-Base interactions energy: -446.086 where: short stacking energy: -170.266 Base-Backbone interact. energy: -0.000 local terms energy: -161.104884 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -585.925680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.925680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.112100 (E_RNA) where: Base-Base interactions energy: -431.391 where: short stacking energy: -163.370 Base-Backbone interact. energy: -0.239 local terms energy: -154.481329 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -588.647285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.647285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.757346 (E_RNA) where: Base-Base interactions energy: -433.112 where: short stacking energy: -167.901 Base-Backbone interact. energy: -0.001 local terms energy: -155.644394 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -47.091 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: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -588.271848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.271848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.427100 (E_RNA) where: Base-Base interactions energy: -433.462 where: short stacking energy: -166.512 Base-Backbone interact. energy: -0.000 local terms energy: -154.964453 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -577.034211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.034211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.595500 (E_RNA) where: Base-Base interactions energy: -416.990 where: short stacking energy: -161.356 Base-Backbone interact. energy: -0.016 local terms energy: -160.589488 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -52.610 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: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -568.379448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.379448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.473208 (E_RNA) where: Base-Base interactions energy: -425.523 where: short stacking energy: -158.877 Base-Backbone interact. energy: -0.043 local terms energy: -142.906941 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -47.659 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: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -571.591811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.591811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.802991 (E_RNA) where: Base-Base interactions energy: -422.677 where: short stacking energy: -162.303 Base-Backbone interact. energy: -0.028 local terms energy: -149.098093 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -51.271 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: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -562.480364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.480364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.356291 (E_RNA) where: Base-Base interactions energy: -409.972 where: short stacking energy: -161.944 Base-Backbone interact. energy: -0.003 local terms energy: -153.961329 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -535.285516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.285516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.662501 (E_RNA) where: Base-Base interactions energy: -414.929 where: short stacking energy: -154.233 Base-Backbone interact. energy: -0.005 local terms energy: -121.335776 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -45.554 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -610.084879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.084879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.352701 (E_RNA) where: Base-Base interactions energy: -444.485 where: short stacking energy: -173.321 Base-Backbone interact. energy: -0.001 local terms energy: -167.351504 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -610.290342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.290342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.359856 (E_RNA) where: Base-Base interactions energy: -445.057 where: short stacking energy: -172.301 Base-Backbone interact. energy: -0.004 local terms energy: -165.298863 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -52.269 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -588.931694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.931694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.318289 (E_RNA) where: Base-Base interactions energy: -431.667 where: short stacking energy: -165.486 Base-Backbone interact. energy: -0.002 local terms energy: -157.648556 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -594.561372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.561372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.920815 (E_RNA) where: Base-Base interactions energy: -438.952 where: short stacking energy: -173.836 Base-Backbone interact. energy: -0.002 local terms energy: -156.085224 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -590.595403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.595403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.824295 (E_RNA) where: Base-Base interactions energy: -441.251 where: short stacking energy: -166.862 Base-Backbone interact. energy: -0.001 local terms energy: -149.572312 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -50.679 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: 390 Temperature: 1.150000 Total energy: -579.245992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.245992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.632321 (E_RNA) where: Base-Base interactions energy: -429.269 where: short stacking energy: -163.071 Base-Backbone interact. energy: -0.001 local terms energy: -150.362078 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -50.324 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: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -568.005370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.005370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.618428 (E_RNA) where: Base-Base interactions energy: -419.172 where: short stacking energy: -160.367 Base-Backbone interact. energy: -0.281 local terms energy: -149.165162 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -567.490625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.490625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.870988 (E_RNA) where: Base-Base interactions energy: -410.658 where: short stacking energy: -157.256 Base-Backbone interact. energy: -0.004 local terms energy: -157.208939 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -50.244 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: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -558.920517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.920517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.158996 (E_RNA) where: Base-Base interactions energy: -420.524 where: short stacking energy: -159.902 Base-Backbone interact. energy: -0.002 local terms energy: -138.633024 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -47.712 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: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -522.466527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.466527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.504544 (E_RNA) where: Base-Base interactions energy: -380.083 where: short stacking energy: -142.155 Base-Backbone interact. energy: -0.007 local terms energy: -143.415147 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -46.490 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -608.433422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.433422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.592932 (E_RNA) where: Base-Base interactions energy: -442.541 where: short stacking energy: -169.878 Base-Backbone interact. energy: -0.156 local terms energy: -165.897568 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.160 (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: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -603.578939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.578939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.732691 (E_RNA) where: Base-Base interactions energy: -444.115 where: short stacking energy: -174.165 Base-Backbone interact. energy: 0.053 local terms energy: -159.670893 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -52.233 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: 391 Temperature: 1.000000 Total energy: -598.897578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.897578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.150815 (E_RNA) where: Base-Base interactions energy: -437.353 where: short stacking energy: -164.945 Base-Backbone interact. energy: -0.001 local terms energy: -161.797199 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -52.264 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -585.935844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.935844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.150086 (E_RNA) where: Base-Base interactions energy: -434.252 where: short stacking energy: -163.956 Base-Backbone interact. energy: -0.000 local terms energy: -152.630092 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -581.328335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.328335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.476801 (E_RNA) where: Base-Base interactions energy: -431.090 where: short stacking energy: -164.133 Base-Backbone interact. energy: -0.001 local terms energy: -150.385137 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -50.762 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: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -570.652690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.652690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.131341 (E_RNA) where: Base-Base interactions energy: -417.152 where: short stacking energy: -162.709 Base-Backbone interact. energy: -0.009 local terms energy: -154.342703 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -576.080004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.080004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.201164 (E_RNA) where: Base-Base interactions energy: -435.243 where: short stacking energy: -165.300 Base-Backbone interact. energy: -0.003 local terms energy: -140.955073 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -574.829521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.829521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.210346 (E_RNA) where: Base-Base interactions energy: -416.503 where: short stacking energy: -160.448 Base-Backbone interact. energy: -0.002 local terms energy: -158.705199 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -558.198991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.198991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.622455 (E_RNA) where: Base-Base interactions energy: -414.694 where: short stacking energy: -157.479 Base-Backbone interact. energy: 1.856 local terms energy: -145.783826 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -521.618440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.618440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.021730 (E_RNA) where: Base-Base interactions energy: -400.792 where: short stacking energy: -154.532 Base-Backbone interact. energy: -0.118 local terms energy: -121.112008 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -46.939 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: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -601.804124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.804124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.233897 (E_RNA) where: Base-Base interactions energy: -436.201 where: short stacking energy: -171.413 Base-Backbone interact. energy: -0.074 local terms energy: -165.958260 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -603.869626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.869626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.042837 (E_RNA) where: Base-Base interactions energy: -431.031 where: short stacking energy: -161.622 Base-Backbone interact. energy: -0.156 local terms energy: -172.885892 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -599.968786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.968786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.094169 (E_RNA) where: Base-Base interactions energy: -425.903 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.001 local terms energy: -174.527163 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -592.674368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.674368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.865992 (E_RNA) where: Base-Base interactions energy: -439.893 where: short stacking energy: -170.279 Base-Backbone interact. energy: -0.006 local terms energy: -152.966867 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -51.500 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: 392 Temperature: 1.100000 Total energy: -586.937635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.937635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.476037 (E_RNA) where: Base-Base interactions energy: -430.574 where: short stacking energy: -166.695 Base-Backbone interact. energy: -0.000 local terms energy: -156.901062 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -575.916056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.916056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.325063 (E_RNA) where: Base-Base interactions energy: -427.084 where: short stacking energy: -163.613 Base-Backbone interact. energy: -0.290 local terms energy: -149.475519 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -45.979 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -574.437371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.437371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.615225 (E_RNA) where: Base-Base interactions energy: -413.882 where: short stacking energy: -160.720 Base-Backbone interact. energy: -0.001 local terms energy: -160.732363 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -576.904113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.904113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.377508 (E_RNA) where: Base-Base interactions energy: -424.567 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.003 local terms energy: -152.807648 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -553.822876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.822876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.372220 (E_RNA) where: Base-Base interactions energy: -409.130 where: short stacking energy: -155.246 Base-Backbone interact. energy: -0.281 local terms energy: -145.035844 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -536.414630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.414630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.762806 (E_RNA) where: Base-Base interactions energy: -392.615 where: short stacking energy: -145.365 Base-Backbone interact. energy: -0.014 local terms energy: -144.133446 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -46.643 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: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -603.734557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.734557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.857833 (E_RNA) where: Base-Base interactions energy: -443.758 where: short stacking energy: -169.140 Base-Backbone interact. energy: -0.671 local terms energy: -159.429267 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -599.436059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.436059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.819357 (E_RNA) where: Base-Base interactions energy: -437.814 where: short stacking energy: -171.366 Base-Backbone interact. energy: -0.486 local terms energy: -163.202706 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.684 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -599.125019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.125019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.280453 (E_RNA) where: Base-Base interactions energy: -438.812 where: short stacking energy: -167.986 Base-Backbone interact. energy: -0.002 local terms energy: -160.466961 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -50.029 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: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -586.551541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.551541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.840152 (E_RNA) where: Base-Base interactions energy: -433.483 where: short stacking energy: -168.103 Base-Backbone interact. energy: -0.041 local terms energy: -153.315950 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -594.896368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.896368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.972031 (E_RNA) where: Base-Base interactions energy: -435.899 where: short stacking energy: -167.218 Base-Backbone interact. energy: -0.122 local terms energy: -161.447131 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.496 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -581.950037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.950037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.099907 (E_RNA) where: Base-Base interactions energy: -427.769 where: short stacking energy: -164.031 Base-Backbone interact. energy: -0.049 local terms energy: -154.282080 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -575.100598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.100598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.155515 (E_RNA) where: Base-Base interactions energy: -420.276 where: short stacking energy: -159.983 Base-Backbone interact. energy: -0.003 local terms energy: -155.098136 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -46.435 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -566.015424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.015424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.353853 (E_RNA) where: Base-Base interactions energy: -418.088 where: short stacking energy: -160.850 Base-Backbone interact. energy: -0.005 local terms energy: -148.775804 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.338 (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: 393 Temperature: 1.300000 Total energy: -564.634808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.634808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.036166 (E_RNA) where: Base-Base interactions energy: -410.808 where: short stacking energy: -157.773 Base-Backbone interact. energy: -0.000 local terms energy: -154.227431 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -527.834711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.834711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.403227 (E_RNA) where: Base-Base interactions energy: -400.061 where: short stacking energy: -148.152 Base-Backbone interact. energy: -0.004 local terms energy: -128.628330 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -7.995 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -605.062543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.062543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.645069 (E_RNA) where: Base-Base interactions energy: -443.908 where: short stacking energy: -173.092 Base-Backbone interact. energy: -0.000 local terms energy: -161.737175 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -50.776 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: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -590.232154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.232154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.393156 (E_RNA) where: Base-Base interactions energy: -435.074 where: short stacking energy: -166.621 Base-Backbone interact. energy: -0.004 local terms energy: -155.314757 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -592.139276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.139276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.603299 (E_RNA) where: Base-Base interactions energy: -430.735 where: short stacking energy: -163.562 Base-Backbone interact. energy: -0.001 local terms energy: -162.010130 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -586.440340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.440340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.975400 (E_RNA) where: Base-Base interactions energy: -429.880 where: short stacking energy: -163.708 Base-Backbone interact. energy: -0.001 local terms energy: -157.094406 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -48.190 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: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -581.415218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.415218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.816276 (E_RNA) where: Base-Base interactions energy: -428.826 where: short stacking energy: -167.208 Base-Backbone interact. energy: -0.001 local terms energy: -152.989271 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -50.360 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: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -573.471308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.471308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.654136 (E_RNA) where: Base-Base interactions energy: -423.939 where: short stacking energy: -164.781 Base-Backbone interact. energy: -0.000 local terms energy: -150.610454 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -572.995339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.995339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.710807 (E_RNA) where: Base-Base interactions energy: -414.210 where: short stacking energy: -167.117 Base-Backbone interact. energy: -0.625 local terms energy: -158.910420 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -550.023058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.023058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.464736 (E_RNA) where: Base-Base interactions energy: -410.379 where: short stacking energy: -158.736 Base-Backbone interact. energy: -0.016 local terms energy: -140.069849 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -559.799216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.799216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.173686 (E_RNA) where: Base-Base interactions energy: -413.021 where: short stacking energy: -158.352 Base-Backbone interact. energy: -0.001 local terms energy: -147.152583 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -514.039157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.039157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.560459 (E_RNA) where: Base-Base interactions energy: -395.451 where: short stacking energy: -145.075 Base-Backbone interact. energy: -0.008 local terms energy: -119.338840 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -601.479672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.479672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.617879 (E_RNA) where: Base-Base interactions energy: -441.485 where: short stacking energy: -172.218 Base-Backbone interact. energy: -0.280 local terms energy: -159.853075 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -609.968359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.968359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.147776 (E_RNA) where: Base-Base interactions energy: -438.937 where: short stacking energy: -166.008 Base-Backbone interact. energy: -0.002 local terms energy: -171.209083 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -590.683002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.683002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.865781 (E_RNA) where: Base-Base interactions energy: -438.277 where: short stacking energy: -168.290 Base-Backbone interact. energy: -0.001 local terms energy: -152.587359 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -593.623347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.623347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.713822 (E_RNA) where: Base-Base interactions energy: -442.061 where: short stacking energy: -173.914 Base-Backbone interact. energy: -0.130 local terms energy: -151.527616 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -577.549847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.549847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.772200 (E_RNA) where: Base-Base interactions energy: -427.212 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.011 local terms energy: -150.549849 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -578.586083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.586083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.863297 (E_RNA) where: Base-Base interactions energy: -433.363 where: short stacking energy: -164.563 Base-Backbone interact. energy: -0.126 local terms energy: -146.285135 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -577.863242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.863242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.196582 (E_RNA) where: Base-Base interactions energy: -423.248 where: short stacking energy: -162.459 Base-Backbone interact. energy: 0.857 local terms energy: -156.113640 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -552.423316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.423316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.074962 (E_RNA) where: Base-Base interactions energy: -412.906 where: short stacking energy: -160.938 Base-Backbone interact. energy: -0.008 local terms energy: -140.161069 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -564.149447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.149447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.334153 (E_RNA) where: Base-Base interactions energy: -424.637 where: short stacking energy: -160.450 Base-Backbone interact. energy: -0.002 local terms energy: -139.695829 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -46.120 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -526.571760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.571760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.232931 (E_RNA) where: Base-Base interactions energy: -386.117 where: short stacking energy: -142.406 Base-Backbone interact. energy: -0.001 local terms energy: -141.114492 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -45.539 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: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -603.678277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.678277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.811694 (E_RNA) where: Base-Base interactions energy: -440.219 where: short stacking energy: -169.196 Base-Backbone interact. energy: -0.001 local terms energy: -163.591113 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -597.474715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.474715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.906022 (E_RNA) where: Base-Base interactions energy: -434.947 where: short stacking energy: -171.235 Base-Backbone interact. energy: -0.124 local terms energy: -162.835470 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -49.309 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: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -596.825235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.825235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.090808 (E_RNA) where: Base-Base interactions energy: -438.578 where: short stacking energy: -169.031 Base-Backbone interact. energy: -0.634 local terms energy: -157.879080 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -50.059 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: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -588.881997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.881997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.022326 (E_RNA) where: Base-Base interactions energy: -435.065 where: short stacking energy: -169.871 Base-Backbone interact. energy: -0.002 local terms energy: -154.407773 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -586.714746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.714746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.810882 (E_RNA) where: Base-Base interactions energy: -434.648 where: short stacking energy: -167.928 Base-Backbone interact. energy: -0.001 local terms energy: -153.945334 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -584.091162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.091162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.294915 (E_RNA) where: Base-Base interactions energy: -425.728 where: short stacking energy: -165.892 Base-Backbone interact. energy: -0.297 local terms energy: -158.269502 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -565.533871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.533871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.864969 (E_RNA) where: Base-Base interactions energy: -429.567 where: short stacking energy: -164.666 Base-Backbone interact. energy: -0.414 local terms energy: -135.884603 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -48.995 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: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -581.435656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.435656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.176482 (E_RNA) where: Base-Base interactions energy: -427.439 where: short stacking energy: -167.958 Base-Backbone interact. energy: -0.002 local terms energy: -154.735432 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -52.013 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -556.270063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.270063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.699386 (E_RNA) where: Base-Base interactions energy: -416.663 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.289 local terms energy: -139.747129 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -47.401 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: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -506.622772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.622772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.640649 (E_RNA) where: Base-Base interactions energy: -387.343 where: short stacking energy: -145.558 Base-Backbone interact. energy: -0.634 local terms energy: -119.663929 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -608.280788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.280788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.410827 (E_RNA) where: Base-Base interactions energy: -438.102 where: short stacking energy: -170.476 Base-Backbone interact. energy: -0.000 local terms energy: -170.308339 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -49.565 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: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -593.620450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.620450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.678398 (E_RNA) where: Base-Base interactions energy: -435.956 where: short stacking energy: -168.211 Base-Backbone interact. energy: -0.001 local terms energy: -157.722150 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -49.009 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: 397 Temperature: 1.000000 Total energy: -603.112654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.112654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.239294 (E_RNA) where: Base-Base interactions energy: -450.925 where: short stacking energy: -175.931 Base-Backbone interact. energy: -0.001 local terms energy: -152.313305 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -587.133159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.133159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.209384 (E_RNA) where: Base-Base interactions energy: -433.604 where: short stacking energy: -164.467 Base-Backbone interact. energy: -0.004 local terms energy: -153.642901 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -572.868898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.868898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.170872 (E_RNA) where: Base-Base interactions energy: -431.950 where: short stacking energy: -165.939 Base-Backbone interact. energy: -0.001 local terms energy: -141.457081 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 0.302 (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: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -580.783975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.783975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.049004 (E_RNA) where: Base-Base interactions energy: -424.464 where: short stacking energy: -162.817 Base-Backbone interact. energy: -0.001 local terms energy: -156.584116 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -48.503 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: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -573.960679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.960679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.380946 (E_RNA) where: Base-Base interactions energy: -426.768 where: short stacking energy: -166.121 Base-Backbone interact. energy: -0.002 local terms energy: -147.610654 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -572.903078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.903078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.288478 (E_RNA) where: Base-Base interactions energy: -430.672 where: short stacking energy: -167.297 Base-Backbone interact. energy: -0.006 local terms energy: -142.610288 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -46.231 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: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -565.384404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.384404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.943768 (E_RNA) where: Base-Base interactions energy: -418.894 where: short stacking energy: -167.172 Base-Backbone interact. energy: -0.002 local terms energy: -147.645519 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -523.637563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.637563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.042578 (E_RNA) where: Base-Base interactions energy: -393.384 where: short stacking energy: -144.842 Base-Backbone interact. energy: -0.058 local terms energy: -130.601305 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -608.222261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.222261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.383739 (E_RNA) where: Base-Base interactions energy: -448.884 where: short stacking energy: -176.728 Base-Backbone interact. energy: -0.576 local terms energy: -158.924062 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -48.539 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: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -604.555958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.555958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.795887 (E_RNA) where: Base-Base interactions energy: -439.031 where: short stacking energy: -168.417 Base-Backbone interact. energy: -0.041 local terms energy: -165.723684 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -602.644064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.644064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.862262 (E_RNA) where: Base-Base interactions energy: -439.000 where: short stacking energy: -172.726 Base-Backbone interact. energy: -0.004 local terms energy: -163.857723 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -50.180 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: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -590.709870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.709870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.800092 (E_RNA) where: Base-Base interactions energy: -438.412 where: short stacking energy: -168.494 Base-Backbone interact. energy: -0.007 local terms energy: -153.800635 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.420 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -582.250923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.250923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.949289 (E_RNA) where: Base-Base interactions energy: -427.637 where: short stacking energy: -166.892 Base-Backbone interact. energy: -0.575 local terms energy: -154.737279 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -50.427 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: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -563.332562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.332562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.877558 (E_RNA) where: Base-Base interactions energy: -414.492 where: short stacking energy: -163.414 Base-Backbone interact. energy: -0.001 local terms energy: -149.384587 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -49.666 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: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -559.186262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.186262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.408449 (E_RNA) where: Base-Base interactions energy: -416.858 where: short stacking energy: -159.560 Base-Backbone interact. energy: -0.002 local terms energy: -142.548790 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -563.373647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.373647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.170993 (E_RNA) where: Base-Base interactions energy: -414.343 where: short stacking energy: -159.241 Base-Backbone interact. energy: -0.003 local terms energy: -149.825048 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -508.271170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.271170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.785668 (E_RNA) where: Base-Base interactions energy: -381.770 where: short stacking energy: -145.964 Base-Backbone interact. energy: -0.130 local terms energy: -126.885772 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -40.007 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -542.589669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.589669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.190384 (E_RNA) where: Base-Base interactions energy: -401.543 where: short stacking energy: -156.041 Base-Backbone interact. energy: -0.102 local terms energy: -141.667247 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -45.446 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -609.680575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.680575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.758484 (E_RNA) where: Base-Base interactions energy: -450.612 where: short stacking energy: -174.796 Base-Backbone interact. energy: -0.007 local terms energy: -159.139344 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -48.622 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: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -600.675927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.675927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.761540 (E_RNA) where: Base-Base interactions energy: -436.813 where: short stacking energy: -169.375 Base-Backbone interact. energy: -0.002 local terms energy: -163.946717 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -593.951805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.951805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.076320 (E_RNA) where: Base-Base interactions energy: -434.878 where: short stacking energy: -169.332 Base-Backbone interact. energy: -0.001 local terms energy: -159.198279 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -50.512 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: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -599.688268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.688268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.829443 (E_RNA) where: Base-Base interactions energy: -433.225 where: short stacking energy: -167.398 Base-Backbone interact. energy: -0.251 local terms energy: -166.353826 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -579.817431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.817431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.186410 (E_RNA) where: Base-Base interactions energy: -430.415 where: short stacking energy: -163.444 Base-Backbone interact. energy: -0.002 local terms energy: -149.769673 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -578.390260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.390260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.696973 (E_RNA) where: Base-Base interactions energy: -419.584 where: short stacking energy: -167.815 Base-Backbone interact. energy: -0.238 local terms energy: -160.947785 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.073 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -576.698698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.698698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.767770 (E_RNA) where: Base-Base interactions energy: -427.022 where: short stacking energy: -163.465 Base-Backbone interact. energy: -0.002 local terms energy: -149.743752 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -49.053 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: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -559.485244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.485244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.139549 (E_RNA) where: Base-Base interactions energy: -410.530 where: short stacking energy: -156.168 Base-Backbone interact. energy: -0.258 local terms energy: -149.351746 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -514.199790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.199790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.797336 (E_RNA) where: Base-Base interactions energy: -383.405 where: short stacking energy: -138.033 Base-Backbone interact. energy: 2.026 local terms energy: -133.417738 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -41.892 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -558.976526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.976526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.310326 (E_RNA) where: Base-Base interactions energy: -411.516 where: short stacking energy: -158.026 Base-Backbone interact. energy: -0.000 local terms energy: -147.897398 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -607.735289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.735289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.823996 (E_RNA) where: Base-Base interactions energy: -445.646 where: short stacking energy: -173.335 Base-Backbone interact. energy: -0.001 local terms energy: -162.176472 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -603.126888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.126888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.212767 (E_RNA) where: Base-Base interactions energy: -440.394 where: short stacking energy: -171.560 Base-Backbone interact. energy: -0.001 local terms energy: -162.817887 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -587.442228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.442228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.752231 (E_RNA) where: Base-Base interactions energy: -429.850 where: short stacking energy: -167.192 Base-Backbone interact. energy: -0.010 local terms energy: -157.891989 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -48.168 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: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -590.382310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.382310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.492989 (E_RNA) where: Base-Base interactions energy: -434.390 where: short stacking energy: -163.102 Base-Backbone interact. energy: -0.001 local terms energy: -156.102415 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -590.537920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.537920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.805701 (E_RNA) where: Base-Base interactions energy: -428.261 where: short stacking energy: -163.804 Base-Backbone interact. energy: -0.008 local terms energy: -162.637594 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -576.757287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.757287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.202045 (E_RNA) where: Base-Base interactions energy: -427.595 where: short stacking energy: -159.074 Base-Backbone interact. energy: -0.009 local terms energy: -149.597493 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -569.771496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.771496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.235714 (E_RNA) where: Base-Base interactions energy: -423.819 where: short stacking energy: -161.830 Base-Backbone interact. energy: -0.596 local terms energy: -145.820419 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -568.830817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.830817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.171622 (E_RNA) where: Base-Base interactions energy: -421.393 where: short stacking energy: -163.590 Base-Backbone interact. energy: -0.001 local terms energy: -147.777670 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -48.235 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: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -556.562255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.562255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.755833 (E_RNA) where: Base-Base interactions energy: -409.459 where: short stacking energy: -155.869 Base-Backbone interact. energy: -0.003 local terms energy: -147.293636 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -47.127 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: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -476.009539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.009539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.361634 (E_RNA) where: Base-Base interactions energy: -366.557 where: short stacking energy: -140.712 Base-Backbone interact. energy: 0.864 local terms energy: -112.668564 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 2.352 (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: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -607.378929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.378929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.635563 (E_RNA) where: Base-Base interactions energy: -442.203 where: short stacking energy: -172.754 Base-Backbone interact. energy: -0.004 local terms energy: -165.429190 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -50.379 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: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -600.208549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.208549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.321863 (E_RNA) where: Base-Base interactions energy: -443.287 where: short stacking energy: -175.266 Base-Backbone interact. energy: -0.000 local terms energy: -157.034406 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -596.612451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.612451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.947403 (E_RNA) where: Base-Base interactions energy: -433.964 where: short stacking energy: -165.384 Base-Backbone interact. energy: -0.001 local terms energy: -162.983245 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -48.953 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: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -586.674610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.674610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.157061 (E_RNA) where: Base-Base interactions energy: -427.339 where: short stacking energy: -163.409 Base-Backbone interact. energy: -0.001 local terms energy: -160.488134 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -589.139300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.139300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.488809 (E_RNA) where: Base-Base interactions energy: -432.274 where: short stacking energy: -166.444 Base-Backbone interact. energy: -0.002 local terms energy: -157.212435 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -575.982356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.982356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.623307 (E_RNA) where: Base-Base interactions energy: -423.257 where: short stacking energy: -160.233 Base-Backbone interact. energy: -0.002 local terms energy: -153.363992 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -570.528709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.528709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.885599 (E_RNA) where: Base-Base interactions energy: -429.083 where: short stacking energy: -169.099 Base-Backbone interact. energy: -0.008 local terms energy: -141.794105 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -48.524 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: 401 Temperature: 1.250000 Total energy: -570.462435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.462435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.771720 (E_RNA) where: Base-Base interactions energy: -413.848 where: short stacking energy: -162.540 Base-Backbone interact. energy: -0.011 local terms energy: -156.913030 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -48.775 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: 401 Temperature: 1.300000 Total energy: -544.414964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.414964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.976624 (E_RNA) where: Base-Base interactions energy: -406.308 where: short stacking energy: -156.527 Base-Backbone interact. energy: -0.008 local terms energy: -138.660093 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -485.077400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.077400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.854813 (E_RNA) where: Base-Base interactions energy: -369.764 where: short stacking energy: -135.083 Base-Backbone interact. energy: -0.045 local terms energy: -116.045491 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -612.457309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.457309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.631548 (E_RNA) where: Base-Base interactions energy: -442.831 where: short stacking energy: -177.197 Base-Backbone interact. energy: -0.000 local terms energy: -169.800147 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -48.916 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: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -599.635943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.635943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.890684 (E_RNA) where: Base-Base interactions energy: -445.060 where: short stacking energy: -172.326 Base-Backbone interact. energy: -0.000 local terms energy: -154.829847 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -600.405384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.405384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.591465 (E_RNA) where: Base-Base interactions energy: -439.212 where: short stacking energy: -171.512 Base-Backbone interact. energy: -0.048 local terms energy: -161.330812 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -52.453 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -593.266300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.266300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.638056 (E_RNA) where: Base-Base interactions energy: -435.338 where: short stacking energy: -165.994 Base-Backbone interact. energy: -0.004 local terms energy: -158.295747 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -581.956581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.956581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.446659 (E_RNA) where: Base-Base interactions energy: -416.305 where: short stacking energy: -159.335 Base-Backbone interact. energy: -0.005 local terms energy: -166.135776 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -50.382 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: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -573.095192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.095192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.608060 (E_RNA) where: Base-Base interactions energy: -423.601 where: short stacking energy: -160.263 Base-Backbone interact. energy: -0.003 local terms energy: -150.004192 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -578.645055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.645055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.108862 (E_RNA) where: Base-Base interactions energy: -416.171 where: short stacking energy: -160.490 Base-Backbone interact. energy: -0.003 local terms energy: -162.935727 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -556.779064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.779064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.182417 (E_RNA) where: Base-Base interactions energy: -407.784 where: short stacking energy: -155.231 Base-Backbone interact. energy: -0.008 local terms energy: -149.390386 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -47.426 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: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -544.414526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.414526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.585220 (E_RNA) where: Base-Base interactions energy: -402.508 where: short stacking energy: -152.520 Base-Backbone interact. energy: -0.004 local terms energy: -142.073465 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -470.344240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.344240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.782211 (E_RNA) where: Base-Base interactions energy: -354.701 where: short stacking energy: -126.555 Base-Backbone interact. energy: 0.217 local terms energy: -117.298286 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -12.280 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 1.438 (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: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -609.935983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.935983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.059259 (E_RNA) where: Base-Base interactions energy: -438.323 where: short stacking energy: -166.965 Base-Backbone interact. energy: -0.000 local terms energy: -171.735980 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -51.631 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: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -599.990180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.990180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.305712 (E_RNA) where: Base-Base interactions energy: -434.534 where: short stacking energy: -167.518 Base-Backbone interact. energy: -0.042 local terms energy: -165.729583 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -608.621220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.621220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.789212 (E_RNA) where: Base-Base interactions energy: -438.729 where: short stacking energy: -173.444 Base-Backbone interact. energy: -0.001 local terms energy: -170.059622 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -595.869694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.869694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.093017 (E_RNA) where: Base-Base interactions energy: -437.400 where: short stacking energy: -171.011 Base-Backbone interact. energy: -0.001 local terms energy: -158.692059 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -49.799 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: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -573.338878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.338878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.771659 (E_RNA) where: Base-Base interactions energy: -421.217 where: short stacking energy: -159.145 Base-Backbone interact. energy: 0.272 local terms energy: -153.162159 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -578.381865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.381865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.598402 (E_RNA) where: Base-Base interactions energy: -419.039 where: short stacking energy: -156.901 Base-Backbone interact. energy: -0.043 local terms energy: -159.516168 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -49.652 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: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -561.882250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.882250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.213890 (E_RNA) where: Base-Base interactions energy: -412.761 where: short stacking energy: -159.490 Base-Backbone interact. energy: -0.043 local terms energy: -149.409684 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -45.293 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: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -563.887858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.887858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.182911 (E_RNA) where: Base-Base interactions energy: -422.197 where: short stacking energy: -161.955 Base-Backbone interact. energy: -0.013 local terms energy: -141.973010 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -540.888714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.888714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.153888 (E_RNA) where: Base-Base interactions energy: -408.865 where: short stacking energy: -153.108 Base-Backbone interact. energy: -0.240 local terms energy: -132.049274 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -46.750 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -469.365739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.365739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.256279 (E_RNA) where: Base-Base interactions energy: -346.389 where: short stacking energy: -126.294 Base-Backbone interact. energy: 2.265 local terms energy: -127.132896 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -39.820 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -608.625059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.625059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.970387 (E_RNA) where: Base-Base interactions energy: -448.535 where: short stacking energy: -177.924 Base-Backbone interact. energy: -0.172 local terms energy: -160.263428 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -604.495706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.495706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.926486 (E_RNA) where: Base-Base interactions energy: -436.620 where: short stacking energy: -168.828 Base-Backbone interact. energy: -0.003 local terms energy: -168.303880 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -51.953 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: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -594.226416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.226416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.542871 (E_RNA) where: Base-Base interactions energy: -429.733 where: short stacking energy: -167.617 Base-Backbone interact. energy: -0.004 local terms energy: -164.805278 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -51.774 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: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -587.959349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.959349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.249005 (E_RNA) where: Base-Base interactions energy: -434.626 where: short stacking energy: -170.862 Base-Backbone interact. energy: -0.001 local terms energy: -153.622636 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -51.721 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: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -581.238056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.238056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.629008 (E_RNA) where: Base-Base interactions energy: -421.151 where: short stacking energy: -165.105 Base-Backbone interact. energy: -0.002 local terms energy: -160.475528 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -571.184443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.184443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.385239 (E_RNA) where: Base-Base interactions energy: -417.202 where: short stacking energy: -155.356 Base-Backbone interact. energy: -0.001 local terms energy: -154.528836 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -561.727769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.727769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.225731 (E_RNA) where: Base-Base interactions energy: -415.891 where: short stacking energy: -154.779 Base-Backbone interact. energy: -0.006 local terms energy: -146.348223 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -559.996252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.996252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.676926 (E_RNA) where: Base-Base interactions energy: -419.400 where: short stacking energy: -160.052 Base-Backbone interact. energy: -0.016 local terms energy: -141.261325 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -496.045320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.045320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.476916 (E_RNA) where: Base-Base interactions energy: -370.969 where: short stacking energy: -142.419 Base-Backbone interact. energy: -0.326 local terms energy: -126.180954 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 1.432 (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: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -544.062331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.062331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.676409 (E_RNA) where: Base-Base interactions energy: -403.623 where: short stacking energy: -148.417 Base-Backbone interact. energy: -0.003 local terms energy: -141.690077 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -606.045848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.045848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.151293 (E_RNA) where: Base-Base interactions energy: -442.406 where: short stacking energy: -175.322 Base-Backbone interact. energy: -0.050 local terms energy: -163.695544 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -52.725 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -603.321717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.321717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.408595 (E_RNA) where: Base-Base interactions energy: -448.060 where: short stacking energy: -171.372 Base-Backbone interact. energy: -0.000 local terms energy: -155.348002 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -583.513149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.513149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.727587 (E_RNA) where: Base-Base interactions energy: -434.700 where: short stacking energy: -166.470 Base-Backbone interact. energy: -0.006 local terms energy: -149.021600 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -598.634734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.634734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.893007 (E_RNA) where: Base-Base interactions energy: -430.897 where: short stacking energy: -162.743 Base-Backbone interact. energy: -0.003 local terms energy: -168.384213 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -52.789 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -586.232833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.232833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.599660 (E_RNA) where: Base-Base interactions energy: -433.063 where: short stacking energy: -165.901 Base-Backbone interact. energy: -0.000 local terms energy: -153.536540 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -578.789313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.789313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.236143 (E_RNA) where: Base-Base interactions energy: -421.949 where: short stacking energy: -157.507 Base-Backbone interact. energy: -0.043 local terms energy: -157.244212 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -49.659 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: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -559.650921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.650921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.925986 (E_RNA) where: Base-Base interactions energy: -420.057 where: short stacking energy: -160.341 Base-Backbone interact. energy: -0.004 local terms energy: -139.864563 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -48.489 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: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -563.207068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.207068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.733898 (E_RNA) where: Base-Base interactions energy: -421.155 where: short stacking energy: -163.651 Base-Backbone interact. energy: -0.001 local terms energy: -142.577696 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -48.538 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: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -490.228184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.228184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.827330 (E_RNA) where: Base-Base interactions energy: -365.226 where: short stacking energy: -131.341 Base-Backbone interact. energy: 0.278 local terms energy: -125.880002 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -35.210 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: 405 Temperature: 1.350000 Total energy: -535.047182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.047182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.816010 (E_RNA) where: Base-Base interactions energy: -394.819 where: short stacking energy: -149.388 Base-Backbone interact. energy: -0.236 local terms energy: -141.941681 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -605.935113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.935113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.098059 (E_RNA) where: Base-Base interactions energy: -445.744 where: short stacking energy: -173.453 Base-Backbone interact. energy: -0.001 local terms energy: -160.353281 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -591.595044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.595044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.022882 (E_RNA) where: Base-Base interactions energy: -430.152 where: short stacking energy: -165.927 Base-Backbone interact. energy: -0.696 local terms energy: -161.174454 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -599.804241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.804241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.001603 (E_RNA) where: Base-Base interactions energy: -441.839 where: short stacking energy: -170.422 Base-Backbone interact. energy: -0.002 local terms energy: -158.161276 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -575.836913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.836913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.999499 (E_RNA) where: Base-Base interactions energy: -431.032 where: short stacking energy: -163.669 Base-Backbone interact. energy: -0.158 local terms energy: -144.809034 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -46.445 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: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -572.899495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.899495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.484217 (E_RNA) where: Base-Base interactions energy: -423.990 where: short stacking energy: -161.886 Base-Backbone interact. energy: -0.008 local terms energy: -149.487041 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -44.368 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -575.177834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.177834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.572442 (E_RNA) where: Base-Base interactions energy: -419.953 where: short stacking energy: -159.469 Base-Backbone interact. energy: -0.001 local terms energy: -155.618714 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -48.016 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: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -563.164319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.164319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.401124 (E_RNA) where: Base-Base interactions energy: -416.429 where: short stacking energy: -153.262 Base-Backbone interact. energy: -0.021 local terms energy: -146.950547 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -48.081 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: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -572.208078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.208078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.281205 (E_RNA) where: Base-Base interactions energy: -423.669 where: short stacking energy: -164.197 Base-Backbone interact. energy: -0.001 local terms energy: -148.610568 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -49.737 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: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -553.477511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.477511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.865775 (E_RNA) where: Base-Base interactions energy: -415.270 where: short stacking energy: -155.629 Base-Backbone interact. energy: -0.005 local terms energy: -138.589876 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -472.081551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.081551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.010306 (E_RNA) where: Base-Base interactions energy: -349.616 where: short stacking energy: -127.882 Base-Backbone interact. energy: 1.898 local terms energy: -127.291583 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -37.904 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -612.957410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.957410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.662731 (E_RNA) where: Base-Base interactions energy: -442.647 where: short stacking energy: -174.910 Base-Backbone interact. energy: -0.000 local terms energy: -171.015765 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -50.076 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: 2, replica: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -603.594088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.594088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.831821 (E_RNA) where: Base-Base interactions energy: -440.497 where: short stacking energy: -172.479 Base-Backbone interact. energy: -0.005 local terms energy: -163.330749 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -50.508 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: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -588.923864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.923864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.982845 (E_RNA) where: Base-Base interactions energy: -431.577 where: short stacking energy: -163.600 Base-Backbone interact. energy: -0.008 local terms energy: -157.398235 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -589.513235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.513235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.716410 (E_RNA) where: Base-Base interactions energy: -427.295 where: short stacking energy: -160.280 Base-Backbone interact. energy: 0.304 local terms energy: -162.724808 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -50.427 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: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -567.201210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.201210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.600134 (E_RNA) where: Base-Base interactions energy: -411.763 where: short stacking energy: -159.082 Base-Backbone interact. energy: 0.237 local terms energy: -156.074105 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -47.493 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: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -582.026822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.026822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.267201 (E_RNA) where: Base-Base interactions energy: -425.515 where: short stacking energy: -160.723 Base-Backbone interact. energy: -0.000 local terms energy: -156.751967 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -561.421398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.421398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.586214 (E_RNA) where: Base-Base interactions energy: -418.756 where: short stacking energy: -163.882 Base-Backbone interact. energy: -0.007 local terms energy: -143.707171 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -555.926714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.926714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.540478 (E_RNA) where: Base-Base interactions energy: -410.467 where: short stacking energy: -161.261 Base-Backbone interact. energy: 0.232 local terms energy: -146.305801 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -567.847981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.847981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.260873 (E_RNA) where: Base-Base interactions energy: -416.858 where: short stacking energy: -163.165 Base-Backbone interact. energy: -0.008 local terms energy: -151.394719 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -478.477034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.477034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.139099 (E_RNA) where: Base-Base interactions energy: -348.641 where: short stacking energy: -129.854 Base-Backbone interact. energy: 0.834 local terms energy: -135.332098 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 4.662 (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: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -607.310812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.310812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.772723 (E_RNA) where: Base-Base interactions energy: -443.448 where: short stacking energy: -176.037 Base-Backbone interact. energy: -0.017 local terms energy: -164.308083 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -608.642407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.642407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.076880 (E_RNA) where: Base-Base interactions energy: -446.977 where: short stacking energy: -177.502 Base-Backbone interact. energy: -0.004 local terms energy: -162.096568 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -604.721303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.721303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.096798 (E_RNA) where: Base-Base interactions energy: -445.360 where: short stacking energy: -172.133 Base-Backbone interact. energy: -0.001 local terms energy: -159.735399 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -593.708105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.708105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.836983 (E_RNA) where: Base-Base interactions energy: -420.917 where: short stacking energy: -164.375 Base-Backbone interact. energy: -0.030 local terms energy: -172.890434 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -594.069556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.069556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.275906 (E_RNA) where: Base-Base interactions energy: -434.729 where: short stacking energy: -170.815 Base-Backbone interact. energy: -0.044 local terms energy: -159.503086 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -559.901922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.901922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.112426 (E_RNA) where: Base-Base interactions energy: -420.567 where: short stacking energy: -155.746 Base-Backbone interact. energy: -0.038 local terms energy: -139.507283 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -575.158044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.158044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.459979 (E_RNA) where: Base-Base interactions energy: -423.002 where: short stacking energy: -158.188 Base-Backbone interact. energy: -0.002 local terms energy: -152.456406 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -49.221 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: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -562.907731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.907731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.354032 (E_RNA) where: Base-Base interactions energy: -411.097 where: short stacking energy: -155.589 Base-Backbone interact. energy: -0.575 local terms energy: -151.681779 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -46.545 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: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -550.668216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.668216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.086532 (E_RNA) where: Base-Base interactions energy: -402.980 where: short stacking energy: -151.679 Base-Backbone interact. energy: -0.122 local terms energy: -147.984253 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -47.947 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: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -478.922719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.922719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.668734 (E_RNA) where: Base-Base interactions energy: -352.468 where: short stacking energy: -131.339 Base-Backbone interact. energy: -0.872 local terms energy: -128.328644 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -38.068 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: 409 Temperature: 0.900000 Total energy: -602.730070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.730070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.003479 (E_RNA) where: Base-Base interactions energy: -438.657 where: short stacking energy: -170.705 Base-Backbone interact. energy: -0.575 local terms energy: -163.772105 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -51.315 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: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -602.419595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.419595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.758395 (E_RNA) where: Base-Base interactions energy: -442.085 where: short stacking energy: -168.795 Base-Backbone interact. energy: -0.000 local terms energy: -160.672927 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -593.264974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.264974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.798843 (E_RNA) where: Base-Base interactions energy: -438.032 where: short stacking energy: -169.202 Base-Backbone interact. energy: -0.044 local terms energy: -155.722944 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -49.935 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: 4, replica: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -581.458639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.458639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.944517 (E_RNA) where: Base-Base interactions energy: -426.825 where: short stacking energy: -168.619 Base-Backbone interact. energy: -0.001 local terms energy: -155.118495 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -584.335640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.335640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.486135 (E_RNA) where: Base-Base interactions energy: -426.549 where: short stacking energy: -163.509 Base-Backbone interact. energy: -0.009 local terms energy: -158.055683 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -582.562978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.562978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.763736 (E_RNA) where: Base-Base interactions energy: -421.137 where: short stacking energy: -164.383 Base-Backbone interact. energy: -0.003 local terms energy: -162.024474 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -34.469 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -553.303855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.303855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.619405 (E_RNA) where: Base-Base interactions energy: -395.264 where: short stacking energy: -151.799 Base-Backbone interact. energy: -0.041 local terms energy: -158.356155 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -562.989511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.989511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.536345 (E_RNA) where: Base-Base interactions energy: -410.858 where: short stacking energy: -162.900 Base-Backbone interact. energy: -0.001 local terms energy: -152.677673 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -551.954804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.954804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.334733 (E_RNA) where: Base-Base interactions energy: -411.543 where: short stacking energy: -158.849 Base-Backbone interact. energy: -0.000 local terms energy: -140.790917 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -476.083389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.083389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.185522 (E_RNA) where: Base-Base interactions energy: -356.790 where: short stacking energy: -136.937 Base-Backbone interact. energy: -0.534 local terms energy: -121.860896 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -613.929228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.929228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.962498 (E_RNA) where: Base-Base interactions energy: -448.927 where: short stacking energy: -175.540 Base-Backbone interact. energy: -0.001 local terms energy: -165.034548 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -51.493 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: 410 Temperature: 0.950000 Total energy: -602.507616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.507616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.723203 (E_RNA) where: Base-Base interactions energy: -434.512 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.004 local terms energy: -168.344312 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -592.140762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.140762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.396130 (E_RNA) where: Base-Base interactions energy: -434.028 where: short stacking energy: -166.599 Base-Backbone interact. energy: -0.002 local terms energy: -158.366254 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -592.002642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.002642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.586982 (E_RNA) where: Base-Base interactions energy: -434.054 where: short stacking energy: -168.139 Base-Backbone interact. energy: -0.004 local terms energy: -158.528010 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -585.858160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.858160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.030687 (E_RNA) where: Base-Base interactions energy: -429.617 where: short stacking energy: -160.326 Base-Backbone interact. energy: -0.001 local terms energy: -156.412661 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -576.498480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.498480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.655282 (E_RNA) where: Base-Base interactions energy: -420.680 where: short stacking energy: -160.587 Base-Backbone interact. energy: -0.003 local terms energy: -155.979873 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -567.067368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.067368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.197681 (E_RNA) where: Base-Base interactions energy: -421.415 where: short stacking energy: -157.901 Base-Backbone interact. energy: -0.002 local terms energy: -145.780651 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -47.123 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: 410 Temperature: 1.250000 Total energy: -562.199126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.199126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.505128 (E_RNA) where: Base-Base interactions energy: -423.329 where: short stacking energy: -162.037 Base-Backbone interact. energy: -0.001 local terms energy: -139.175219 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -568.659798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.659798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.913359 (E_RNA) where: Base-Base interactions energy: -424.441 where: short stacking energy: -159.766 Base-Backbone interact. energy: -0.000 local terms energy: -144.472157 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -474.128428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.128428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.382727 (E_RNA) where: Base-Base interactions energy: -356.861 where: short stacking energy: -135.821 Base-Backbone interact. energy: -0.087 local terms energy: -121.434857 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -41.388 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -615.044309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.044309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.202080 (E_RNA) where: Base-Base interactions energy: -446.465 where: short stacking energy: -170.756 Base-Backbone interact. energy: -0.000 local terms energy: -168.737240 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -607.766391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.766391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.846419 (E_RNA) where: Base-Base interactions energy: -447.172 where: short stacking energy: -171.359 Base-Backbone interact. energy: -0.008 local terms energy: -160.666250 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -597.660127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.660127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.036824 (E_RNA) where: Base-Base interactions energy: -438.782 where: short stacking energy: -172.839 Base-Backbone interact. energy: -0.002 local terms energy: -159.591001 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -592.125013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.125013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.531139 (E_RNA) where: Base-Base interactions energy: -429.329 where: short stacking energy: -166.654 Base-Backbone interact. energy: -0.001 local terms energy: -163.201495 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -50.563 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: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -573.141192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.141192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.309702 (E_RNA) where: Base-Base interactions energy: -428.977 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.023 local terms energy: -144.308830 where: bonds (distance) C4'-P energy: -5.964 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -50.746 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: 411 Temperature: 1.150000 Total energy: -579.076726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.076726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.208648 (E_RNA) where: Base-Base interactions energy: -427.905 where: short stacking energy: -165.409 Base-Backbone interact. energy: -0.016 local terms energy: -151.287170 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -48.705 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: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -558.810156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.810156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.016247 (E_RNA) where: Base-Base interactions energy: -422.065 where: short stacking energy: -163.241 Base-Backbone interact. energy: -0.491 local terms energy: -136.614511 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -565.211832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.211832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.606533 (E_RNA) where: Base-Base interactions energy: -420.969 where: short stacking energy: -167.882 Base-Backbone interact. energy: -0.001 local terms energy: -144.636431 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -551.792516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.792516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.057065 (E_RNA) where: Base-Base interactions energy: -403.134 where: short stacking energy: -152.178 Base-Backbone interact. energy: -0.698 local terms energy: -148.224603 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -472.289816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.289816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.533111 (E_RNA) where: Base-Base interactions energy: -343.906 where: short stacking energy: -128.782 Base-Backbone interact. energy: -1.138 local terms energy: -131.489268 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -41.086 Dist. restrs. and SS energy: 4.243 (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: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -607.189177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.189177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.410988 (E_RNA) where: Base-Base interactions energy: -444.772 where: short stacking energy: -167.938 Base-Backbone interact. energy: -0.002 local terms energy: -163.218365 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -608.255044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.255044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.636527 (E_RNA) where: Base-Base interactions energy: -448.614 where: short stacking energy: -176.270 Base-Backbone interact. energy: -0.002 local terms energy: -160.020604 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -599.737798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.737798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.068394 (E_RNA) where: Base-Base interactions energy: -437.286 where: short stacking energy: -168.227 Base-Backbone interact. energy: -0.001 local terms energy: -162.780967 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -49.986 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: 412 Temperature: 1.050000 Total energy: -591.692356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.692356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.758627 (E_RNA) where: Base-Base interactions energy: -438.644 where: short stacking energy: -167.931 Base-Backbone interact. energy: -0.052 local terms energy: -153.063377 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -51.963 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: 412 Temperature: 1.100000 Total energy: -584.391402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.391402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.788652 (E_RNA) where: Base-Base interactions energy: -429.315 where: short stacking energy: -164.213 Base-Backbone interact. energy: -0.014 local terms energy: -155.459685 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -48.876 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: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -575.694212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.694212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.837504 (E_RNA) where: Base-Base interactions energy: -427.097 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.006 local terms energy: -148.734246 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -47.892 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: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -562.579305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.579305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.913735 (E_RNA) where: Base-Base interactions energy: -427.202 where: short stacking energy: -164.585 Base-Backbone interact. energy: -0.719 local terms energy: -134.992043 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -48.603 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: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -563.755992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.755992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.413663 (E_RNA) where: Base-Base interactions energy: -415.439 where: short stacking energy: -163.160 Base-Backbone interact. energy: -0.000 local terms energy: -148.974325 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -547.588019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.588019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.929761 (E_RNA) where: Base-Base interactions energy: -411.902 where: short stacking energy: -153.940 Base-Backbone interact. energy: -0.002 local terms energy: -138.200949 where: bonds (distance) C4'-P energy: -9.373 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -46.031 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.175 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -478.871047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.871047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.677748 (E_RNA) where: Base-Base interactions energy: -354.302 where: short stacking energy: -128.682 Base-Backbone interact. energy: 1.681 local terms energy: -129.056882 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -41.296 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -611.294480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.294480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.371862 (E_RNA) where: Base-Base interactions energy: -449.568 where: short stacking energy: -174.462 Base-Backbone interact. energy: -0.239 local terms energy: -161.564071 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -52.490 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: 413 Temperature: 0.950000 Total energy: -602.761918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.761918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.056334 (E_RNA) where: Base-Base interactions energy: -444.574 where: short stacking energy: -171.769 Base-Backbone interact. energy: -0.001 local terms energy: -158.481098 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -604.993514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.993514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.296806 (E_RNA) where: Base-Base interactions energy: -444.026 where: short stacking energy: -170.448 Base-Backbone interact. energy: -0.001 local terms energy: -161.270374 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -50.882 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: 413 Temperature: 1.050000 Total energy: -598.096357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.096357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.335364 (E_RNA) where: Base-Base interactions energy: -444.675 where: short stacking energy: -174.166 Base-Backbone interact. energy: -0.001 local terms energy: -153.659371 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -577.048577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.048577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.383362 (E_RNA) where: Base-Base interactions energy: -420.627 where: short stacking energy: -160.757 Base-Backbone interact. energy: -0.045 local terms energy: -156.711081 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -51.931 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -575.481455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.481455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.746422 (E_RNA) where: Base-Base interactions energy: -428.915 where: short stacking energy: -161.956 Base-Backbone interact. energy: -0.001 local terms energy: -146.830353 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -48.690 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: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -571.862482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.862482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.122783 (E_RNA) where: Base-Base interactions energy: -418.338 where: short stacking energy: -158.717 Base-Backbone interact. energy: -0.001 local terms energy: -153.784413 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -49.607 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: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -568.846353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.846353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.130738 (E_RNA) where: Base-Base interactions energy: -420.242 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.576 local terms energy: -148.312596 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -568.460442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.460442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.565948 (E_RNA) where: Base-Base interactions energy: -426.685 where: short stacking energy: -166.517 Base-Backbone interact. energy: -0.002 local terms energy: -141.878615 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -467.583492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.583492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.833559 (E_RNA) where: Base-Base interactions energy: -347.557 where: short stacking energy: -126.433 Base-Backbone interact. energy: -0.407 local terms energy: -122.869298 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -608.956357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.956357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.016063 (E_RNA) where: Base-Base interactions energy: -442.983 where: short stacking energy: -169.403 Base-Backbone interact. energy: -0.000 local terms energy: -166.032899 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -50.222 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: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -603.594926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.594926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.072301 (E_RNA) where: Base-Base interactions energy: -442.201 where: short stacking energy: -171.598 Base-Backbone interact. energy: -0.000 local terms energy: -161.870734 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -51.138 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: 3, replica: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -591.508624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.508624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.880040 (E_RNA) where: Base-Base interactions energy: -433.192 where: short stacking energy: -169.976 Base-Backbone interact. energy: 0.500 local terms energy: -159.187725 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -47.542 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: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -591.478374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.478374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.646502 (E_RNA) where: Base-Base interactions energy: -435.579 where: short stacking energy: -168.323 Base-Backbone interact. energy: -0.001 local terms energy: -156.066281 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -51.770 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: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -565.719066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.719066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.262502 (E_RNA) where: Base-Base interactions energy: -420.650 where: short stacking energy: -159.036 Base-Backbone interact. energy: -0.021 local terms energy: -145.591303 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -574.033202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.033202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.157357 (E_RNA) where: Base-Base interactions energy: -418.247 where: short stacking energy: -164.897 Base-Backbone interact. energy: -0.583 local terms energy: -155.327999 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -580.311569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.311569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.439726 (E_RNA) where: Base-Base interactions energy: -427.763 where: short stacking energy: -163.036 Base-Backbone interact. energy: -0.000 local terms energy: -152.738223 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -563.007109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.007109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.223409 (E_RNA) where: Base-Base interactions energy: -410.875 where: short stacking energy: -163.299 Base-Backbone interact. energy: -0.004 local terms energy: -152.344276 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -567.928396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.928396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.593032 (E_RNA) where: Base-Base interactions energy: -426.295 where: short stacking energy: -165.410 Base-Backbone interact. energy: -0.003 local terms energy: -142.295363 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -47.613 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: 414 Temperature: 1.350000 Total energy: -469.293656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.293656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.356999 (E_RNA) where: Base-Base interactions energy: -354.389 where: short stacking energy: -133.548 Base-Backbone interact. energy: 1.801 local terms energy: -118.769146 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -608.828574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.828574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.123389 (E_RNA) where: Base-Base interactions energy: -435.568 where: short stacking energy: -166.510 Base-Backbone interact. energy: -0.122 local terms energy: -173.433840 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -609.408630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.408630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.570566 (E_RNA) where: Base-Base interactions energy: -437.883 where: short stacking energy: -167.639 Base-Backbone interact. energy: -0.000 local terms energy: -171.687721 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -51.844 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: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -599.003100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.003100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.095745 (E_RNA) where: Base-Base interactions energy: -439.713 where: short stacking energy: -175.109 Base-Backbone interact. energy: -0.001 local terms energy: -159.382554 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -52.298 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -580.803183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.803183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.114094 (E_RNA) where: Base-Base interactions energy: -427.384 where: short stacking energy: -161.974 Base-Backbone interact. energy: -0.059 local terms energy: -153.671205 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -49.487 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: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -588.772434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.772434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.032281 (E_RNA) where: Base-Base interactions energy: -427.236 where: short stacking energy: -163.451 Base-Backbone interact. energy: -0.002 local terms energy: -161.794460 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -575.975818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.975818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.868851 (E_RNA) where: Base-Base interactions energy: -428.373 where: short stacking energy: -167.444 Base-Backbone interact. energy: -0.000 local terms energy: -148.749381 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -559.496086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.496086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.757606 (E_RNA) where: Base-Base interactions energy: -416.045 where: short stacking energy: -162.019 Base-Backbone interact. energy: -0.017 local terms energy: -143.695320 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -48.355 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: 415 Temperature: 1.250000 Total energy: -556.549778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.549778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.078824 (E_RNA) where: Base-Base interactions energy: -410.530 where: short stacking energy: -154.359 Base-Backbone interact. energy: -0.045 local terms energy: -146.503825 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -561.301364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.301364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.192568 (E_RNA) where: Base-Base interactions energy: -403.750 where: short stacking energy: -156.217 Base-Backbone interact. energy: -0.000 local terms energy: -158.441955 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -466.741712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.741712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.084809 (E_RNA) where: Base-Base interactions energy: -349.460 where: short stacking energy: -134.339 Base-Backbone interact. energy: 0.036 local terms energy: -121.660997 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: 4.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -608.520966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.520966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.714787 (E_RNA) where: Base-Base interactions energy: -448.964 where: short stacking energy: -173.497 Base-Backbone interact. energy: -0.208 local terms energy: -159.709505 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -605.082435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.082435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.179040 (E_RNA) where: Base-Base interactions energy: -437.744 where: short stacking energy: -169.435 Base-Backbone interact. energy: -0.000 local terms energy: -167.435007 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -52.706 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -602.482010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.482010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.692234 (E_RNA) where: Base-Base interactions energy: -434.189 where: short stacking energy: -165.653 Base-Backbone interact. energy: -0.001 local terms energy: -168.502948 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -47.914 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: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -586.374937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.374937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.510956 (E_RNA) where: Base-Base interactions energy: -427.806 where: short stacking energy: -166.724 Base-Backbone interact. energy: -0.002 local terms energy: -159.067907 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -586.097688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.097688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.414113 (E_RNA) where: Base-Base interactions energy: -423.054 where: short stacking energy: -162.275 Base-Backbone interact. energy: -0.001 local terms energy: -163.598480 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -577.793809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.793809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.109764 (E_RNA) where: Base-Base interactions energy: -428.676 where: short stacking energy: -169.648 Base-Backbone interact. energy: -0.001 local terms energy: -149.432588 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -50.609 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: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -564.398583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.398583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.845415 (E_RNA) where: Base-Base interactions energy: -415.765 where: short stacking energy: -158.484 Base-Backbone interact. energy: -0.224 local terms energy: -148.856076 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -47.637 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: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -560.667239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.667239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.184992 (E_RNA) where: Base-Base interactions energy: -418.756 where: short stacking energy: -163.098 Base-Backbone interact. energy: -0.042 local terms energy: -142.387023 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -48.074 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: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -560.115740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.115740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.012921 (E_RNA) where: Base-Base interactions energy: -412.008 where: short stacking energy: -161.057 Base-Backbone interact. energy: -0.000 local terms energy: -149.004878 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -476.329427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.329427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.755508 (E_RNA) where: Base-Base interactions energy: -343.092 where: short stacking energy: -127.899 Base-Backbone interact. energy: -0.086 local terms energy: -140.577335 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -34.312 Dist. restrs. and SS energy: 7.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -609.256516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.256516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.303003 (E_RNA) where: Base-Base interactions energy: -446.791 where: short stacking energy: -172.985 Base-Backbone interact. energy: -0.005 local terms energy: -162.507237 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -50.500 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: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -601.659356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.659356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.933398 (E_RNA) where: Base-Base interactions energy: -441.219 where: short stacking energy: -172.839 Base-Backbone interact. energy: -0.005 local terms energy: -160.710226 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -49.332 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: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -601.562069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.562069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.615450 (E_RNA) where: Base-Base interactions energy: -442.425 where: short stacking energy: -170.865 Base-Backbone interact. energy: -0.001 local terms energy: -159.408344 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -52.015 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -602.892412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.892412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.185078 (E_RNA) where: Base-Base interactions energy: -436.749 where: short stacking energy: -172.959 Base-Backbone interact. energy: -0.001 local terms energy: -166.434615 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -49.403 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: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -585.664471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.664471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.789237 (E_RNA) where: Base-Base interactions energy: -429.881 where: short stacking energy: -169.490 Base-Backbone interact. energy: -0.000 local terms energy: -155.907647 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -47.834 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: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -592.509992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.509992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.690728 (E_RNA) where: Base-Base interactions energy: -429.663 where: short stacking energy: -165.929 Base-Backbone interact. energy: -0.004 local terms energy: -163.024290 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -51.743 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: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -562.329101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.329101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.493532 (E_RNA) where: Base-Base interactions energy: -415.626 where: short stacking energy: -155.993 Base-Backbone interact. energy: -0.001 local terms energy: -149.478713 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.612 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -565.470434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.470434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.602393 (E_RNA) where: Base-Base interactions energy: -413.613 where: short stacking energy: -157.366 Base-Backbone interact. energy: 0.509 local terms energy: -152.498641 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -550.411060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.411060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.067666 (E_RNA) where: Base-Base interactions energy: -411.121 where: short stacking energy: -157.191 Base-Backbone interact. energy: -0.000 local terms energy: -139.946909 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -47.052 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: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -470.792002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.792002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.573039 (E_RNA) where: Base-Base interactions energy: -349.474 where: short stacking energy: -127.532 Base-Backbone interact. energy: -0.020 local terms energy: -125.079578 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -606.566123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.566123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.745705 (E_RNA) where: Base-Base interactions energy: -438.919 where: short stacking energy: -167.611 Base-Backbone interact. energy: -0.001 local terms energy: -167.826198 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -50.974 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: 418 Temperature: 0.950000 Total energy: -600.744724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.744724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.792890 (E_RNA) where: Base-Base interactions energy: -443.933 where: short stacking energy: -171.092 Base-Backbone interact. energy: -0.015 local terms energy: -157.435867 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -594.302540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.302540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.744896 (E_RNA) where: Base-Base interactions energy: -436.865 where: short stacking energy: -169.982 Base-Backbone interact. energy: 0.029 local terms energy: -157.908949 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -49.654 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: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -585.467444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.467444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.196802 (E_RNA) where: Base-Base interactions energy: -437.486 where: short stacking energy: -169.877 Base-Backbone interact. energy: -0.000 local terms energy: -148.710800 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -50.748 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: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -589.616431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.616431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.711924 (E_RNA) where: Base-Base interactions energy: -438.561 where: short stacking energy: -173.864 Base-Backbone interact. energy: -0.001 local terms energy: -151.150065 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -51.673 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: 418 Temperature: 1.150000 Total energy: -578.077001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.077001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.192345 (E_RNA) where: Base-Base interactions energy: -425.823 where: short stacking energy: -161.024 Base-Backbone interact. energy: -0.009 local terms energy: -152.360117 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -49.867 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: 418 Temperature: 1.200000 Total energy: -565.399982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.399982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.918282 (E_RNA) where: Base-Base interactions energy: -417.669 where: short stacking energy: -156.774 Base-Backbone interact. energy: -0.007 local terms energy: -148.242584 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -564.850213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.850213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.268120 (E_RNA) where: Base-Base interactions energy: -420.544 where: short stacking energy: -166.277 Base-Backbone interact. energy: -0.334 local terms energy: -144.913094 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -554.804387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.804387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.184708 (E_RNA) where: Base-Base interactions energy: -417.521 where: short stacking energy: -166.097 Base-Backbone interact. energy: -0.003 local terms energy: -137.660509 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -456.881186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.881186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.725709 (E_RNA) where: Base-Base interactions energy: -343.685 where: short stacking energy: -125.004 Base-Backbone interact. energy: -0.262 local terms energy: -116.778308 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -10.734 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -617.068737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.068737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.290451 (E_RNA) where: Base-Base interactions energy: -445.555 where: short stacking energy: -169.665 Base-Backbone interact. energy: -0.238 local terms energy: -171.497290 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -49.457 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: 419 Temperature: 0.950000 Total energy: -594.787650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.787650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.274698 (E_RNA) where: Base-Base interactions energy: -437.332 where: short stacking energy: -170.799 Base-Backbone interact. energy: -0.002 local terms energy: -158.436090 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -595.683894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.683894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.021031 (E_RNA) where: Base-Base interactions energy: -438.036 where: short stacking energy: -166.429 Base-Backbone interact. energy: -0.166 local terms energy: -157.819590 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -583.989988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.989988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.216449 (E_RNA) where: Base-Base interactions energy: -427.586 where: short stacking energy: -166.026 Base-Backbone interact. energy: -0.010 local terms energy: -156.620289 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -50.698 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: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -580.995595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.995595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.108674 (E_RNA) where: Base-Base interactions energy: -429.538 where: short stacking energy: -165.304 Base-Backbone interact. energy: -0.001 local terms energy: -151.569776 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -578.011439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.011439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.303740 (E_RNA) where: Base-Base interactions energy: -427.710 where: short stacking energy: -166.508 Base-Backbone interact. energy: 0.146 local terms energy: -150.740343 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -50.233 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: 419 Temperature: 1.200000 Total energy: -578.124878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.124878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.333245 (E_RNA) where: Base-Base interactions energy: -421.900 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.038 local terms energy: -156.513329 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -571.535328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.535328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.754581 (E_RNA) where: Base-Base interactions energy: -428.266 where: short stacking energy: -167.288 Base-Backbone interact. energy: -0.000 local terms energy: -144.118161 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -554.729417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.729417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.168317 (E_RNA) where: Base-Base interactions energy: -409.283 where: short stacking energy: -163.112 Base-Backbone interact. energy: -0.498 local terms energy: -145.387544 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -460.501890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.501890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.509808 (E_RNA) where: Base-Base interactions energy: -359.128 where: short stacking energy: -137.374 Base-Backbone interact. energy: -0.164 local terms energy: -103.217761 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -34.034 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -608.034183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.034183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.310942 (E_RNA) where: Base-Base interactions energy: -442.993 where: short stacking energy: -170.425 Base-Backbone interact. energy: -0.001 local terms energy: -165.317043 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -50.389 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: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -604.905521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.905521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.154645 (E_RNA) where: Base-Base interactions energy: -441.194 where: short stacking energy: -169.657 Base-Backbone interact. energy: -0.000 local terms energy: -163.960725 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -52.553 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: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -588.356526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.356526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.547511 (E_RNA) where: Base-Base interactions energy: -439.583 where: short stacking energy: -169.288 Base-Backbone interact. energy: -0.042 local terms energy: -148.923001 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -51.802 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: 420 Temperature: 1.050000 Total energy: -591.626217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.626217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.694238 (E_RNA) where: Base-Base interactions energy: -437.696 where: short stacking energy: -167.781 Base-Backbone interact. energy: -0.003 local terms energy: -153.995665 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -48.790 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: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -584.557669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.557669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.831263 (E_RNA) where: Base-Base interactions energy: -425.266 where: short stacking energy: -164.869 Base-Backbone interact. energy: -0.002 local terms energy: -159.562587 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -49.872 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: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -586.488620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.488620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.737097 (E_RNA) where: Base-Base interactions energy: -436.416 where: short stacking energy: -164.129 Base-Backbone interact. energy: -0.009 local terms energy: -150.311709 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -49.857 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: 420 Temperature: 1.200000 Total energy: -565.433438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.433438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.717370 (E_RNA) where: Base-Base interactions energy: -421.039 where: short stacking energy: -167.646 Base-Backbone interact. energy: -0.015 local terms energy: -144.663991 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -575.628920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.628920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.219148 (E_RNA) where: Base-Base interactions energy: -422.307 where: short stacking energy: -156.607 Base-Backbone interact. energy: -0.001 local terms energy: -153.911006 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -554.709825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.709825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.073320 (E_RNA) where: Base-Base interactions energy: -413.526 where: short stacking energy: -153.967 Base-Backbone interact. energy: -0.001 local terms energy: -141.546062 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -47.684 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: 420 Temperature: 1.350000 Total energy: -461.271510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.271510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.835344 (E_RNA) where: Base-Base interactions energy: -357.449 where: short stacking energy: -125.777 Base-Backbone interact. energy: -0.531 local terms energy: -104.854958 where: bonds (distance) C4'-P energy: -12.605 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -606.286455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.286455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.448567 (E_RNA) where: Base-Base interactions energy: -440.784 where: short stacking energy: -170.984 Base-Backbone interact. energy: -0.617 local terms energy: -165.047628 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -597.570488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.570488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.848682 (E_RNA) where: Base-Base interactions energy: -439.530 where: short stacking energy: -169.469 Base-Backbone interact. energy: -0.240 local terms energy: -158.078525 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -47.991 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: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -596.130816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.130816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.301527 (E_RNA) where: Base-Base interactions energy: -438.612 where: short stacking energy: -166.748 Base-Backbone interact. energy: -0.000 local terms energy: -157.689486 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -51.655 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: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -594.018711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.018711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.182793 (E_RNA) where: Base-Base interactions energy: -435.109 where: short stacking energy: -170.222 Base-Backbone interact. energy: -0.461 local terms energy: -158.613337 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -51.173 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: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -575.397780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.397780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.945981 (E_RNA) where: Base-Base interactions energy: -426.450 where: short stacking energy: -161.018 Base-Backbone interact. energy: -0.005 local terms energy: -149.490988 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -49.566 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: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -580.012659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.012659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.185067 (E_RNA) where: Base-Base interactions energy: -431.324 where: short stacking energy: -165.091 Base-Backbone interact. energy: -0.156 local terms energy: -148.705133 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -47.977 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: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -565.217851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.217851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.017183 (E_RNA) where: Base-Base interactions energy: -416.084 where: short stacking energy: -158.607 Base-Backbone interact. energy: -0.157 local terms energy: -150.249732 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -556.316757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.316757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.788529 (E_RNA) where: Base-Base interactions energy: -418.581 where: short stacking energy: -160.095 Base-Backbone interact. energy: -0.003 local terms energy: -138.373075 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -560.971301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.971301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.434323 (E_RNA) where: Base-Base interactions energy: -421.246 where: short stacking energy: -165.974 Base-Backbone interact. energy: -0.004 local terms energy: -140.184019 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -464.748274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.748274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.568549 (E_RNA) where: Base-Base interactions energy: -333.123 where: short stacking energy: -127.754 Base-Backbone interact. energy: -0.044 local terms energy: -138.402437 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 6.820 (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: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -621.738398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.738398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.912892 (E_RNA) where: Base-Base interactions energy: -451.802 where: short stacking energy: -178.862 Base-Backbone interact. energy: -0.163 local terms energy: -169.948145 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -52.191 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: 422 Temperature: 0.950000 Total energy: -599.322266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.322266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.834187 (E_RNA) where: Base-Base interactions energy: -433.981 where: short stacking energy: -166.380 Base-Backbone interact. energy: -0.002 local terms energy: -165.851887 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -601.762921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.762921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.098877 (E_RNA) where: Base-Base interactions energy: -438.813 where: short stacking energy: -169.905 Base-Backbone interact. energy: -0.000 local terms energy: -163.285749 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -596.583656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.583656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.121226 (E_RNA) where: Base-Base interactions energy: -436.063 where: short stacking energy: -167.763 Base-Backbone interact. energy: -0.001 local terms energy: -161.108416 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -52.221 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -578.957123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.957123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.466741 (E_RNA) where: Base-Base interactions energy: -426.649 where: short stacking energy: -168.375 Base-Backbone interact. energy: -0.281 local terms energy: -152.536624 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -50.020 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: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -581.985989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.985989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.211731 (E_RNA) where: Base-Base interactions energy: -427.045 where: short stacking energy: -166.565 Base-Backbone interact. energy: -0.003 local terms energy: -155.163763 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -50.117 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: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -564.376159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.376159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.760092 (E_RNA) where: Base-Base interactions energy: -409.562 where: short stacking energy: -159.869 Base-Backbone interact. energy: -0.047 local terms energy: -155.396600 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -567.031308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.031308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.492623 (E_RNA) where: Base-Base interactions energy: -414.366 where: short stacking energy: -164.655 Base-Backbone interact. energy: 0.166 local terms energy: -153.292988 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -552.821494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.821494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.403235 (E_RNA) where: Base-Base interactions energy: -410.565 where: short stacking energy: -155.746 Base-Backbone interact. energy: -0.619 local terms energy: -142.218949 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -467.207889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.207889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.771301 (E_RNA) where: Base-Base interactions energy: -352.069 where: short stacking energy: -124.258 Base-Backbone interact. energy: 1.020 local terms energy: -117.722267 where: bonds (distance) C4'-P energy: -11.994 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -38.832 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -599.885488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.885488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.134887 (E_RNA) where: Base-Base interactions energy: -439.151 where: short stacking energy: -166.316 Base-Backbone interact. energy: 0.497 local terms energy: -161.480899 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -49.912 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: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -599.111967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.111967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.368773 (E_RNA) where: Base-Base interactions energy: -430.152 where: short stacking energy: -160.888 Base-Backbone interact. energy: -0.001 local terms energy: -169.215820 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -52.343 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -604.506246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.506246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.560552 (E_RNA) where: Base-Base interactions energy: -440.353 where: short stacking energy: -170.955 Base-Backbone interact. energy: -0.001 local terms energy: -164.205761 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -48.992 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: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -586.979851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.979851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.021309 (E_RNA) where: Base-Base interactions energy: -431.271 where: short stacking energy: -167.549 Base-Backbone interact. energy: -0.043 local terms energy: -155.707714 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -48.732 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: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -581.683981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.683981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.932582 (E_RNA) where: Base-Base interactions energy: -428.391 where: short stacking energy: -161.468 Base-Backbone interact. energy: -0.000 local terms energy: -153.541153 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -571.188086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.188086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.653751 (E_RNA) where: Base-Base interactions energy: -425.428 where: short stacking energy: -165.977 Base-Backbone interact. energy: -0.003 local terms energy: -149.216613 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.994 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -578.637031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.637031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.225542 (E_RNA) where: Base-Base interactions energy: -421.699 where: short stacking energy: -166.581 Base-Backbone interact. energy: -0.574 local terms energy: -156.951582 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -569.537103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.537103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.883100 (E_RNA) where: Base-Base interactions energy: -417.041 where: short stacking energy: -158.974 Base-Backbone interact. energy: -0.579 local terms energy: -152.262969 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -48.739 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: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -576.536338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.536338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.841176 (E_RNA) where: Base-Base interactions energy: -430.095 where: short stacking energy: -163.621 Base-Backbone interact. energy: 0.643 local terms energy: -147.389353 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -48.478 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: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -445.813186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.813186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.127369 (E_RNA) where: Base-Base interactions energy: -327.516 where: short stacking energy: -116.020 Base-Backbone interact. energy: 2.053 local terms energy: -122.663893 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -603.873148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.873148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.986152 (E_RNA) where: Base-Base interactions energy: -435.881 where: short stacking energy: -169.415 Base-Backbone interact. energy: -0.001 local terms energy: -168.103778 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -47.971 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: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -597.680664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.680664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.740086 (E_RNA) where: Base-Base interactions energy: -442.452 where: short stacking energy: -170.171 Base-Backbone interact. energy: -0.001 local terms energy: -155.286956 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -594.554144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.554144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.934120 (E_RNA) where: Base-Base interactions energy: -441.700 where: short stacking energy: -170.063 Base-Backbone interact. energy: -0.002 local terms energy: -153.737023 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -595.723106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.723106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.111725 (E_RNA) where: Base-Base interactions energy: -431.273 where: short stacking energy: -167.178 Base-Backbone interact. energy: -0.122 local terms energy: -164.716899 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -581.994563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.994563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.555802 (E_RNA) where: Base-Base interactions energy: -428.652 where: short stacking energy: -166.467 Base-Backbone interact. energy: -0.010 local terms energy: -154.147369 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.561 (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: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -582.532641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.532641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.386986 (E_RNA) where: Base-Base interactions energy: -426.411 where: short stacking energy: -166.810 Base-Backbone interact. energy: -0.007 local terms energy: -156.969169 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -37.212 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -578.427446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.427446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.690466 (E_RNA) where: Base-Base interactions energy: -426.368 where: short stacking energy: -164.221 Base-Backbone interact. energy: -0.003 local terms energy: -152.320190 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -49.882 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: 424 Temperature: 1.250000 Total energy: -574.867302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.867302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.299316 (E_RNA) where: Base-Base interactions energy: -421.608 where: short stacking energy: -168.197 Base-Backbone interact. energy: -0.000 local terms energy: -153.690521 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -51.840 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: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -555.959231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.959231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.819095 (E_RNA) where: Base-Base interactions energy: -408.364 where: short stacking energy: -159.827 Base-Backbone interact. energy: -0.001 local terms energy: -149.238887 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -465.481992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.481992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.457099 (E_RNA) where: Base-Base interactions energy: -346.251 where: short stacking energy: -123.946 Base-Backbone interact. energy: 2.634 local terms energy: -124.839686 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -31.480 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -600.270387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.270387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.390059 (E_RNA) where: Base-Base interactions energy: -441.056 where: short stacking energy: -168.687 Base-Backbone interact. energy: -0.008 local terms energy: -159.863374 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -610.688525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.688525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.801313 (E_RNA) where: Base-Base interactions energy: -444.268 where: short stacking energy: -171.714 Base-Backbone interact. energy: -0.002 local terms energy: -166.531657 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -52.237 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -589.476636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.476636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.669921 (E_RNA) where: Base-Base interactions energy: -428.999 where: short stacking energy: -166.507 Base-Backbone interact. energy: -0.123 local terms energy: -160.547794 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -49.521 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: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -587.818795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.818795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.944166 (E_RNA) where: Base-Base interactions energy: -434.338 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.001 local terms energy: -153.837880 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -584.984591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.984591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.284157 (E_RNA) where: Base-Base interactions energy: -414.048 where: short stacking energy: -162.780 Base-Backbone interact. energy: -0.002 local terms energy: -171.233805 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -49.806 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: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -578.019847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.019847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.626876 (E_RNA) where: Base-Base interactions energy: -424.072 where: short stacking energy: -161.595 Base-Backbone interact. energy: -0.575 local terms energy: -153.979092 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -50.413 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: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -579.716758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.716758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.855442 (E_RNA) where: Base-Base interactions energy: -428.725 where: short stacking energy: -165.425 Base-Backbone interact. energy: -0.042 local terms energy: -152.867664 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.779 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -558.014592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.014592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.520478 (E_RNA) where: Base-Base interactions energy: -420.272 where: short stacking energy: -159.431 Base-Backbone interact. energy: -0.131 local terms energy: -138.721348 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -557.747400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.747400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.160387 (E_RNA) where: Base-Base interactions energy: -415.169 where: short stacking energy: -157.218 Base-Backbone interact. energy: -0.000 local terms energy: -142.991295 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -447.762379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.762379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.295977 (E_RNA) where: Base-Base interactions energy: -335.994 where: short stacking energy: -122.538 Base-Backbone interact. energy: 0.219 local terms energy: -115.521139 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -35.973 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -608.068533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.068533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.641260 (E_RNA) where: Base-Base interactions energy: -440.657 where: short stacking energy: -171.798 Base-Backbone interact. energy: -0.000 local terms energy: -167.983760 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -49.875 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: 2, replica: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -600.603898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.603898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.767307 (E_RNA) where: Base-Base interactions energy: -440.954 where: short stacking energy: -166.787 Base-Backbone interact. energy: -0.000 local terms energy: -160.538886 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -594.016566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.016566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.136855 (E_RNA) where: Base-Base interactions energy: -438.462 where: short stacking energy: -170.374 Base-Backbone interact. energy: -0.004 local terms energy: -155.671285 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -49.424 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: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -591.226701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.226701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.437816 (E_RNA) where: Base-Base interactions energy: -431.876 where: short stacking energy: -169.154 Base-Backbone interact. energy: -0.178 local terms energy: -159.701132 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -582.036167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.036167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.348174 (E_RNA) where: Base-Base interactions energy: -421.519 where: short stacking energy: -162.484 Base-Backbone interact. energy: -0.013 local terms energy: -160.816887 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -49.909 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: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -569.709793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.709793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.036612 (E_RNA) where: Base-Base interactions energy: -422.977 where: short stacking energy: -157.145 Base-Backbone interact. energy: -0.000 local terms energy: -148.266236 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -579.616846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.616846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.824037 (E_RNA) where: Base-Base interactions energy: -428.517 where: short stacking energy: -169.630 Base-Backbone interact. energy: -0.013 local terms energy: -151.293578 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -559.800175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.800175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.030886 (E_RNA) where: Base-Base interactions energy: -419.980 where: short stacking energy: -160.006 Base-Backbone interact. energy: -0.001 local terms energy: -140.959807 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -46.783 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -560.797765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.797765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.224498 (E_RNA) where: Base-Base interactions energy: -419.957 where: short stacking energy: -163.182 Base-Backbone interact. energy: -0.488 local terms energy: -140.779063 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -13.481 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -48.919 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: 426 Temperature: 1.350000 Total energy: -446.646195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.646195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.040631 (E_RNA) where: Base-Base interactions energy: -331.003 where: short stacking energy: -125.299 Base-Backbone interact. energy: 7.790 local terms energy: -125.826951 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -32.479 Dist. restrs. and SS energy: 2.394 (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: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -601.777642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.777642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.095806 (E_RNA) where: Base-Base interactions energy: -439.550 where: short stacking energy: -171.121 Base-Backbone interact. energy: -0.003 local terms energy: -162.542631 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -50.034 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: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -608.767115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.767115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.827644 (E_RNA) where: Base-Base interactions energy: -448.438 where: short stacking energy: -173.290 Base-Backbone interact. energy: -0.003 local terms energy: -160.387028 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -52.189 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -586.418454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.418454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.593855 (E_RNA) where: Base-Base interactions energy: -427.478 where: short stacking energy: -163.767 Base-Backbone interact. energy: -0.002 local terms energy: -159.113064 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -585.597897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.597897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.910460 (E_RNA) where: Base-Base interactions energy: -433.006 where: short stacking energy: -165.954 Base-Backbone interact. energy: -0.001 local terms energy: -152.903707 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -583.559857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.559857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.789556 (E_RNA) where: Base-Base interactions energy: -425.139 where: short stacking energy: -159.907 Base-Backbone interact. energy: -0.004 local terms energy: -158.718168 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -567.943314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.943314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.036533 (E_RNA) where: Base-Base interactions energy: -426.631 where: short stacking energy: -163.497 Base-Backbone interact. energy: -0.013 local terms energy: -141.392235 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -46.187 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: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -565.836395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.836395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.223783 (E_RNA) where: Base-Base interactions energy: -419.531 where: short stacking energy: -161.661 Base-Backbone interact. energy: -0.316 local terms energy: -146.376747 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -47.559 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: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -556.623231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.623231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.828201 (E_RNA) where: Base-Base interactions energy: -416.732 where: short stacking energy: -156.814 Base-Backbone interact. energy: -0.002 local terms energy: -140.094523 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -49.198 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: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -559.055551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.055551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.410500 (E_RNA) where: Base-Base interactions energy: -420.899 where: short stacking energy: -165.861 Base-Backbone interact. energy: -0.159 local terms energy: -139.972477 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.620 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -451.535886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.535886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.561616 (E_RNA) where: Base-Base interactions energy: -342.551 where: short stacking energy: -127.749 Base-Backbone interact. energy: 0.509 local terms energy: -117.519134 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -32.716 Dist. restrs. and SS energy: 8.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -604.383405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.383405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.765909 (E_RNA) where: Base-Base interactions energy: -444.651 where: short stacking energy: -174.675 Base-Backbone interact. energy: -0.011 local terms energy: -160.103228 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -49.756 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: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -608.572262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.572262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.166572 (E_RNA) where: Base-Base interactions energy: -444.138 where: short stacking energy: -170.483 Base-Backbone interact. energy: -0.005 local terms energy: -165.023365 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -48.494 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: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -597.712876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.712876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.101612 (E_RNA) where: Base-Base interactions energy: -437.064 where: short stacking energy: -168.647 Base-Backbone interact. energy: -0.001 local terms energy: -161.035791 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -588.280106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.280106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.328933 (E_RNA) where: Base-Base interactions energy: -435.632 where: short stacking energy: -167.915 Base-Backbone interact. energy: -0.004 local terms energy: -152.693294 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -49.992 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: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -585.835959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.835959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.127821 (E_RNA) where: Base-Base interactions energy: -429.749 where: short stacking energy: -163.792 Base-Backbone interact. energy: 0.253 local terms energy: -156.631812 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -579.702702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.702702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.983105 (E_RNA) where: Base-Base interactions energy: -431.056 where: short stacking energy: -165.611 Base-Backbone interact. energy: -0.157 local terms energy: -148.769824 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -47.994 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: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -561.935291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.935291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.093878 (E_RNA) where: Base-Base interactions energy: -411.392 where: short stacking energy: -151.615 Base-Backbone interact. energy: -0.014 local terms energy: -150.687630 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -47.984 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: 428 Temperature: 1.250000 Total energy: -572.464886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.464886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.932051 (E_RNA) where: Base-Base interactions energy: -423.462 where: short stacking energy: -163.201 Base-Backbone interact. energy: -0.134 local terms energy: -150.140614 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -559.518326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.518326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.741468 (E_RNA) where: Base-Base interactions energy: -418.801 where: short stacking energy: -165.262 Base-Backbone interact. energy: -0.297 local terms energy: -140.793581 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -450.483165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.483165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.469937 (E_RNA) where: Base-Base interactions energy: -331.513 where: short stacking energy: -123.328 Base-Backbone interact. energy: -0.126 local terms energy: -121.830875 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -32.721 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -610.589205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.589205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.738849 (E_RNA) where: Base-Base interactions energy: -448.090 where: short stacking energy: -176.145 Base-Backbone interact. energy: -0.000 local terms energy: -162.648827 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -49.369 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: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -603.521999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.521999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.983609 (E_RNA) where: Base-Base interactions energy: -439.893 where: short stacking energy: -173.555 Base-Backbone interact. energy: -0.026 local terms energy: -164.064488 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -50.700 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: 429 Temperature: 1.000000 Total energy: -599.777481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.777481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.639725 (E_RNA) where: Base-Base interactions energy: -436.138 where: short stacking energy: -172.555 Base-Backbone interact. energy: -0.009 local terms energy: -165.004416 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -600.648771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.648771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.962492 (E_RNA) where: Base-Base interactions energy: -440.089 where: short stacking energy: -170.245 Base-Backbone interact. energy: -0.242 local terms energy: -160.631884 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -50.414 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: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -577.299698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.299698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.381510 (E_RNA) where: Base-Base interactions energy: -423.090 where: short stacking energy: -163.493 Base-Backbone interact. energy: 0.383 local terms energy: -154.674806 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -578.383109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.383109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.846895 (E_RNA) where: Base-Base interactions energy: -433.542 where: short stacking energy: -166.543 Base-Backbone interact. energy: -0.002 local terms energy: -145.302714 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -561.575593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.575593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.392134 (E_RNA) where: Base-Base interactions energy: -416.605 where: short stacking energy: -160.290 Base-Backbone interact. energy: -0.003 local terms energy: -145.784922 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -49.597 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: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -552.866918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.866918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.461402 (E_RNA) where: Base-Base interactions energy: -413.419 where: short stacking energy: -160.391 Base-Backbone interact. energy: -0.007 local terms energy: -140.363527 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -566.007727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.007727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.658292 (E_RNA) where: Base-Base interactions energy: -417.959 where: short stacking energy: -167.188 Base-Backbone interact. energy: 0.371 local terms energy: -149.462270 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -462.113863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.113863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.591101 (E_RNA) where: Base-Base interactions energy: -344.940 where: short stacking energy: -133.134 Base-Backbone interact. energy: 1.614 local terms energy: -123.265188 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -34.299 Dist. restrs. and SS energy: 4.477 (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: 430 Temperature: 0.900000 Total energy: -608.624809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.624809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.764560 (E_RNA) where: Base-Base interactions energy: -443.905 where: short stacking energy: -172.537 Base-Backbone interact. energy: -0.002 local terms energy: -164.857874 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -600.492228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.492228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.649416 (E_RNA) where: Base-Base interactions energy: -441.362 where: short stacking energy: -171.218 Base-Backbone interact. energy: -0.001 local terms energy: -159.286242 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -50.504 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: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -604.902531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.902531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.960605 (E_RNA) where: Base-Base interactions energy: -442.535 where: short stacking energy: -172.803 Base-Backbone interact. energy: -0.001 local terms energy: -162.423666 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -52.268 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -595.740768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.740768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.097898 (E_RNA) where: Base-Base interactions energy: -442.414 where: short stacking energy: -169.280 Base-Backbone interact. energy: -0.002 local terms energy: -153.682075 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -579.889789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.889789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.035409 (E_RNA) where: Base-Base interactions energy: -419.337 where: short stacking energy: -164.809 Base-Backbone interact. energy: -0.020 local terms energy: -160.678063 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -578.953811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.953811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.587932 (E_RNA) where: Base-Base interactions energy: -434.838 where: short stacking energy: -166.830 Base-Backbone interact. energy: -0.002 local terms energy: -144.747763 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -49.746 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: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -561.338006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.338006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.538918 (E_RNA) where: Base-Base interactions energy: -426.929 where: short stacking energy: -166.575 Base-Backbone interact. energy: -0.297 local terms energy: -134.694247 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -560.934390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.934390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.404162 (E_RNA) where: Base-Base interactions energy: -417.601 where: short stacking energy: -160.439 Base-Backbone interact. energy: -0.001 local terms energy: -143.802218 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -557.492363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.492363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.864482 (E_RNA) where: Base-Base interactions energy: -412.271 where: short stacking energy: -157.242 Base-Backbone interact. energy: -0.001 local terms energy: -146.100332 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -469.543658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.543658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.632638 (E_RNA) where: Base-Base interactions energy: -350.334 where: short stacking energy: -132.601 Base-Backbone interact. energy: 0.532 local terms energy: -121.829982 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -10.296 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -37.215 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: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -607.298394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.298394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.350635 (E_RNA) where: Base-Base interactions energy: -447.314 where: short stacking energy: -174.644 Base-Backbone interact. energy: -0.004 local terms energy: -160.032868 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -50.515 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: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -606.650246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.650246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.933793 (E_RNA) where: Base-Base interactions energy: -440.636 where: short stacking energy: -171.250 Base-Backbone interact. energy: -0.246 local terms energy: -166.080924 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -595.064917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.064917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.244569 (E_RNA) where: Base-Base interactions energy: -432.113 where: short stacking energy: -163.637 Base-Backbone interact. energy: -0.002 local terms energy: -163.129854 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -590.096093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.096093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.406153 (E_RNA) where: Base-Base interactions energy: -429.667 where: short stacking energy: -164.410 Base-Backbone interact. energy: -0.122 local terms energy: -161.740117 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -591.829802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.829802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.271761 (E_RNA) where: Base-Base interactions energy: -437.583 where: short stacking energy: -171.551 Base-Backbone interact. energy: -0.003 local terms energy: -154.685373 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -571.976815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.976815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.102738 (E_RNA) where: Base-Base interactions energy: -425.844 where: short stacking energy: -163.765 Base-Backbone interact. energy: -1.397 local terms energy: -147.826433 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.965 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -562.953307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.953307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.410302 (E_RNA) where: Base-Base interactions energy: -415.487 where: short stacking energy: -154.312 Base-Backbone interact. energy: -0.001 local terms energy: -147.922305 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -49.508 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: 431 Temperature: 1.250000 Total energy: -566.646986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.646986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.216746 (E_RNA) where: Base-Base interactions energy: -419.599 where: short stacking energy: -159.768 Base-Backbone interact. energy: -0.001 local terms energy: -149.132699 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.516 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -555.122206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.122206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.487440 (E_RNA) where: Base-Base interactions energy: -409.327 where: short stacking energy: -157.047 Base-Backbone interact. energy: -0.001 local terms energy: -146.158832 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -49.939 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: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -464.226743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.226743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.661990 (E_RNA) where: Base-Base interactions energy: -342.317 where: short stacking energy: -123.520 Base-Backbone interact. energy: -0.010 local terms energy: -123.334553 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -33.513 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -612.810227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.810227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.939520 (E_RNA) where: Base-Base interactions energy: -441.661 where: short stacking energy: -170.307 Base-Backbone interact. energy: -0.006 local terms energy: -171.273069 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -52.809 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -595.329732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.329732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.707970 (E_RNA) where: Base-Base interactions energy: -433.926 where: short stacking energy: -165.606 Base-Backbone interact. energy: -0.007 local terms energy: -161.774792 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -48.775 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: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -606.841227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.841227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.951129 (E_RNA) where: Base-Base interactions energy: -444.630 where: short stacking energy: -170.461 Base-Backbone interact. energy: -0.000 local terms energy: -162.320362 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -583.133071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.133071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.570540 (E_RNA) where: Base-Base interactions energy: -422.754 where: short stacking energy: -162.997 Base-Backbone interact. energy: -0.003 local terms energy: -164.154673 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.341 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -574.715386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.715386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.961268 (E_RNA) where: Base-Base interactions energy: -421.293 where: short stacking energy: -161.923 Base-Backbone interact. energy: -0.214 local terms energy: -153.455094 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -49.796 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: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -593.875029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.875029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.479491 (E_RNA) where: Base-Base interactions energy: -428.766 where: short stacking energy: -166.963 Base-Backbone interact. energy: -0.211 local terms energy: -165.501894 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -562.643671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.643671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.877716 (E_RNA) where: Base-Base interactions energy: -416.471 where: short stacking energy: -161.492 Base-Backbone interact. energy: -0.136 local terms energy: -146.270458 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -47.542 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: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -547.852831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.852831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.944018 (E_RNA) where: Base-Base interactions energy: -413.816 where: short stacking energy: -155.573 Base-Backbone interact. energy: -0.691 local terms energy: -133.437407 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -44.352 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: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -551.939809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.939809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.378878 (E_RNA) where: Base-Base interactions energy: -412.876 where: short stacking energy: -155.288 Base-Backbone interact. energy: -0.003 local terms energy: -139.500018 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -463.881664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.881664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.305261 (E_RNA) where: Base-Base interactions energy: -336.153 where: short stacking energy: -123.363 Base-Backbone interact. energy: 0.353 local terms energy: -130.505354 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -35.444 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -615.693625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.693625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.779240 (E_RNA) where: Base-Base interactions energy: -451.351 where: short stacking energy: -178.197 Base-Backbone interact. energy: -0.001 local terms energy: -164.427976 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -603.709746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.709746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.003323 (E_RNA) where: Base-Base interactions energy: -438.956 where: short stacking energy: -174.271 Base-Backbone interact. energy: -0.000 local terms energy: -165.047285 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -52.404 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -597.856997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.856997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.227563 (E_RNA) where: Base-Base interactions energy: -431.872 where: short stacking energy: -168.251 Base-Backbone interact. energy: -0.017 local terms energy: -166.338313 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -52.287 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: 433 Temperature: 1.050000 Total energy: -587.101219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.101219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.232806 (E_RNA) where: Base-Base interactions energy: -432.156 where: short stacking energy: -163.756 Base-Backbone interact. energy: -0.157 local terms energy: -155.387427 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -573.847334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.847334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.997182 (E_RNA) where: Base-Base interactions energy: -433.217 where: short stacking energy: -165.905 Base-Backbone interact. energy: -0.008 local terms energy: -141.643022 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -577.150685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.150685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.282275 (E_RNA) where: Base-Base interactions energy: -431.343 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.006 local terms energy: -148.670646 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.737 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -572.383123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.383123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.963078 (E_RNA) where: Base-Base interactions energy: -414.774 where: short stacking energy: -160.671 Base-Backbone interact. energy: -0.158 local terms energy: -158.031900 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -565.519499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.519499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.093366 (E_RNA) where: Base-Base interactions energy: -413.911 where: short stacking energy: -159.309 Base-Backbone interact. energy: -0.040 local terms energy: -152.142896 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -44.324 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -560.649969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.649969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.961043 (E_RNA) where: Base-Base interactions energy: -418.745 where: short stacking energy: -156.380 Base-Backbone interact. energy: -0.001 local terms energy: -142.215085 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -50.260 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: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -465.198113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.198113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.091350 (E_RNA) where: Base-Base interactions energy: -350.652 where: short stacking energy: -139.107 Base-Backbone interact. energy: -0.341 local terms energy: -121.098198 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 6.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -604.094708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.094708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.526600 (E_RNA) where: Base-Base interactions energy: -440.907 where: short stacking energy: -171.337 Base-Backbone interact. energy: -0.002 local terms energy: -164.153859 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -603.661764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.661764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.855317 (E_RNA) where: Base-Base interactions energy: -436.721 where: short stacking energy: -168.507 Base-Backbone interact. energy: -0.000 local terms energy: -167.133983 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -50.703 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: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -587.299449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.299449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.377084 (E_RNA) where: Base-Base interactions energy: -426.118 where: short stacking energy: -160.524 Base-Backbone interact. energy: -0.001 local terms energy: -161.258059 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -49.865 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: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -588.580826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.580826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.719486 (E_RNA) where: Base-Base interactions energy: -428.596 where: short stacking energy: -159.034 Base-Backbone interact. energy: -0.099 local terms energy: -160.024636 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -51.607 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: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -569.985037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.985037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.133958 (E_RNA) where: Base-Base interactions energy: -424.013 where: short stacking energy: -157.679 Base-Backbone interact. energy: 0.025 local terms energy: -146.145831 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -574.166717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.166717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.608646 (E_RNA) where: Base-Base interactions energy: -428.897 where: short stacking energy: -169.274 Base-Backbone interact. energy: -0.000 local terms energy: -147.442508 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.731 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -570.748794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.748794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.989056 (E_RNA) where: Base-Base interactions energy: -419.744 where: short stacking energy: -160.549 Base-Backbone interact. energy: -0.147 local terms energy: -151.097518 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -48.609 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: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -565.665075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.665075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.763637 (E_RNA) where: Base-Base interactions energy: -418.108 where: short stacking energy: -159.226 Base-Backbone interact. energy: -0.004 local terms energy: -147.651082 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -47.624 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: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -565.551699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.551699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.822213 (E_RNA) where: Base-Base interactions energy: -420.666 where: short stacking energy: -164.626 Base-Backbone interact. energy: -0.125 local terms energy: -145.031727 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -474.361157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.361157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.939836 (E_RNA) where: Base-Base interactions energy: -364.003 where: short stacking energy: -137.200 Base-Backbone interact. energy: -0.259 local terms energy: -114.678084 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -35.432 Dist. restrs. and SS energy: 4.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -601.391310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.391310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.582954 (E_RNA) where: Base-Base interactions energy: -440.925 where: short stacking energy: -167.775 Base-Backbone interact. energy: -0.002 local terms energy: -160.656186 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -601.484090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.484090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.661737 (E_RNA) where: Base-Base interactions energy: -442.032 where: short stacking energy: -173.059 Base-Backbone interact. energy: -0.086 local terms energy: -160.426888 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -593.566604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.566604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.306645 (E_RNA) where: Base-Base interactions energy: -434.421 where: short stacking energy: -168.293 Base-Backbone interact. energy: 1.397 local terms energy: -161.282207 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -50.006 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: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -580.680210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.680210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.124261 (E_RNA) where: Base-Base interactions energy: -431.560 where: short stacking energy: -166.803 Base-Backbone interact. energy: -0.281 local terms energy: -149.283707 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -578.175172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.175172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.342081 (E_RNA) where: Base-Base interactions energy: -442.567 where: short stacking energy: -171.984 Base-Backbone interact. energy: -0.029 local terms energy: -135.746444 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -49.158 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: 435 Temperature: 1.150000 Total energy: -578.501671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.501671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.273252 (E_RNA) where: Base-Base interactions energy: -426.557 where: short stacking energy: -163.434 Base-Backbone interact. energy: -0.001 local terms energy: -153.402755 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -563.312384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.312384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.911614 (E_RNA) where: Base-Base interactions energy: -405.310 where: short stacking energy: -158.109 Base-Backbone interact. energy: -0.002 local terms energy: -158.599946 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -48.692 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: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -578.668676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.668676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.932347 (E_RNA) where: Base-Base interactions energy: -429.750 where: short stacking energy: -166.038 Base-Backbone interact. energy: -0.004 local terms energy: -149.178575 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -47.774 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: 435 Temperature: 1.300000 Total energy: -551.967544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.967544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.953754 (E_RNA) where: Base-Base interactions energy: -410.952 where: short stacking energy: -154.891 Base-Backbone interact. energy: -0.041 local terms energy: -143.414215 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -478.132101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.132101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.661326 (E_RNA) where: Base-Base interactions energy: -352.529 where: short stacking energy: -137.759 Base-Backbone interact. energy: 1.420 local terms energy: -130.552008 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -608.597877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.597877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.707525 (E_RNA) where: Base-Base interactions energy: -438.821 where: short stacking energy: -167.994 Base-Backbone interact. energy: -0.002 local terms energy: -170.295428 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -595.041665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.041665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.268974 (E_RNA) where: Base-Base interactions energy: -446.415 where: short stacking energy: -170.903 Base-Backbone interact. energy: -0.003 local terms energy: -148.851522 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -593.526737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.526737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.847389 (E_RNA) where: Base-Base interactions energy: -432.141 where: short stacking energy: -164.221 Base-Backbone interact. energy: -0.008 local terms energy: -161.698658 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -587.510598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.510598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.915046 (E_RNA) where: Base-Base interactions energy: -431.955 where: short stacking energy: -165.703 Base-Backbone interact. energy: -0.003 local terms energy: -155.957476 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -49.204 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: 2 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -572.660275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.660275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.219202 (E_RNA) where: Base-Base interactions energy: -429.864 where: short stacking energy: -172.028 Base-Backbone interact. energy: -0.001 local terms energy: -143.502506 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -574.688691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.688691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.794424 (E_RNA) where: Base-Base interactions energy: -419.258 where: short stacking energy: -160.381 Base-Backbone interact. energy: -0.023 local terms energy: -155.513006 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -567.138771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.138771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.393742 (E_RNA) where: Base-Base interactions energy: -428.922 where: short stacking energy: -169.332 Base-Backbone interact. energy: -0.127 local terms energy: -138.345411 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -46.744 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: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -570.343690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.343690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.705971 (E_RNA) where: Base-Base interactions energy: -416.679 where: short stacking energy: -162.394 Base-Backbone interact. energy: -0.001 local terms energy: -154.430718 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -568.685736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.685736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.118860 (E_RNA) where: Base-Base interactions energy: -419.677 where: short stacking energy: -163.272 Base-Backbone interact. energy: -0.002 local terms energy: -152.912558 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.473 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -469.784808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.784808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.205517 (E_RNA) where: Base-Base interactions energy: -344.181 where: short stacking energy: -134.787 Base-Backbone interact. energy: -0.220 local terms energy: -130.803733 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -35.845 Dist. restrs. and SS energy: 5.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -611.752578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.752578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.934211 (E_RNA) where: Base-Base interactions energy: -441.506 where: short stacking energy: -170.029 Base-Backbone interact. energy: -0.003 local terms energy: -172.278297 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -597.429307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.429307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.975795 (E_RNA) where: Base-Base interactions energy: -431.677 where: short stacking energy: -167.472 Base-Backbone interact. energy: -0.002 local terms energy: -166.296641 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -591.360773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.360773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.451065 (E_RNA) where: Base-Base interactions energy: -437.947 where: short stacking energy: -165.862 Base-Backbone interact. energy: -0.006 local terms energy: -153.497782 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -579.105237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.105237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.236722 (E_RNA) where: Base-Base interactions energy: -427.920 where: short stacking energy: -169.168 Base-Backbone interact. energy: -0.001 local terms energy: -151.315571 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -48.894 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: 437 Temperature: 1.100000 Total energy: -589.458397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.458397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.611817 (E_RNA) where: Base-Base interactions energy: -428.414 where: short stacking energy: -165.994 Base-Backbone interact. energy: -0.001 local terms energy: -161.196213 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -50.312 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: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -576.723847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.723847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.093473 (E_RNA) where: Base-Base interactions energy: -424.234 where: short stacking energy: -167.372 Base-Backbone interact. energy: -0.006 local terms energy: -152.854263 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -572.586316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.586316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.747863 (E_RNA) where: Base-Base interactions energy: -420.984 where: short stacking energy: -160.347 Base-Backbone interact. energy: -0.065 local terms energy: -151.698544 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -50.735 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: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -544.952904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.952904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.006710 (E_RNA) where: Base-Base interactions energy: -415.231 where: short stacking energy: -153.760 Base-Backbone interact. energy: -0.020 local terms energy: -129.755324 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -45.432 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: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -535.464542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.464542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.574729 (E_RNA) where: Base-Base interactions energy: -397.950 where: short stacking energy: -149.551 Base-Backbone interact. energy: -0.240 local terms energy: -137.834205 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -45.903 Dist. restrs. and SS energy: 0.110 (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: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -492.967201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.967201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.582423 (E_RNA) where: Base-Base interactions energy: -374.035 where: short stacking energy: -131.982 Base-Backbone interact. energy: -0.046 local terms energy: -120.501414 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -36.138 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -600.745453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.745453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.767899 (E_RNA) where: Base-Base interactions energy: -436.125 where: short stacking energy: -167.115 Base-Backbone interact. energy: -0.003 local terms energy: -164.639525 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -595.809352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.809352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.313373 (E_RNA) where: Base-Base interactions energy: -440.770 where: short stacking energy: -174.035 Base-Backbone interact. energy: -0.004 local terms energy: -155.538682 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -48.996 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: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -591.520202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.520202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.828806 (E_RNA) where: Base-Base interactions energy: -434.543 where: short stacking energy: -170.186 Base-Backbone interact. energy: -0.281 local terms energy: -158.473946 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -596.831563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.831563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.098567 (E_RNA) where: Base-Base interactions energy: -438.524 where: short stacking energy: -172.642 Base-Backbone interact. energy: -0.285 local terms energy: -158.347378 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -594.457521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.457521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.024082 (E_RNA) where: Base-Base interactions energy: -437.237 where: short stacking energy: -172.083 Base-Backbone interact. energy: -0.588 local terms energy: -157.198787 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -51.542 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: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -578.380240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.380240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.568196 (E_RNA) where: Base-Base interactions energy: -426.746 where: short stacking energy: -159.356 Base-Backbone interact. energy: -0.001 local terms energy: -151.820955 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -572.363968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.363968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.674620 (E_RNA) where: Base-Base interactions energy: -408.685 where: short stacking energy: -155.089 Base-Backbone interact. energy: -0.013 local terms energy: -163.976512 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -561.159742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.159742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.579642 (E_RNA) where: Base-Base interactions energy: -408.142 where: short stacking energy: -157.813 Base-Backbone interact. energy: -0.001 local terms energy: -153.436132 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -529.484822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.484822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.655062 (E_RNA) where: Base-Base interactions energy: -401.077 where: short stacking energy: -148.648 Base-Backbone interact. energy: -0.004 local terms energy: -128.574591 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -46.172 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: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -480.466931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.466931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.710509 (E_RNA) where: Base-Base interactions energy: -360.014 where: short stacking energy: -128.105 Base-Backbone interact. energy: 1.474 local terms energy: -122.171110 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -36.893 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: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -601.639763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.639763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.867905 (E_RNA) where: Base-Base interactions energy: -441.101 where: short stacking energy: -169.652 Base-Backbone interact. energy: -0.002 local terms energy: -160.764484 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -50.371 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: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -599.236249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.236249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.503259 (E_RNA) where: Base-Base interactions energy: -440.999 where: short stacking energy: -169.190 Base-Backbone interact. energy: -0.001 local terms energy: -158.502872 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -590.606963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.606963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.677227 (E_RNA) where: Base-Base interactions energy: -436.940 where: short stacking energy: -167.695 Base-Backbone interact. energy: -0.002 local terms energy: -153.734701 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -589.960602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.960602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.217988 (E_RNA) where: Base-Base interactions energy: -437.836 where: short stacking energy: -170.920 Base-Backbone interact. energy: -0.000 local terms energy: -152.381118 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -579.512593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.512593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.224276 (E_RNA) where: Base-Base interactions energy: -423.924 where: short stacking energy: -163.346 Base-Backbone interact. energy: -0.002 local terms energy: -156.298692 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -49.206 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: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -580.357090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.357090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.692242 (E_RNA) where: Base-Base interactions energy: -430.569 where: short stacking energy: -167.522 Base-Backbone interact. energy: -0.007 local terms energy: -150.116379 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -48.935 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: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -567.422900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.422900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.672747 (E_RNA) where: Base-Base interactions energy: -425.370 where: short stacking energy: -161.658 Base-Backbone interact. energy: -0.001 local terms energy: -142.728461 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -558.973803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.973803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.243709 (E_RNA) where: Base-Base interactions energy: -422.868 where: short stacking energy: -165.030 Base-Backbone interact. energy: -0.025 local terms energy: -136.350638 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -548.560444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.560444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.905859 (E_RNA) where: Base-Base interactions energy: -421.445 where: short stacking energy: -164.225 Base-Backbone interact. energy: -0.010 local terms energy: -127.486256 where: bonds (distance) C4'-P energy: -12.255 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -480.233999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.233999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.143098 (E_RNA) where: Base-Base interactions energy: -360.925 where: short stacking energy: -135.061 Base-Backbone interact. energy: 1.867 local terms energy: -123.085814 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 1.909 (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: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -606.078484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.078484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.506756 (E_RNA) where: Base-Base interactions energy: -444.559 where: short stacking energy: -171.657 Base-Backbone interact. energy: -0.001 local terms energy: -162.133485 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -596.679353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.679353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.794290 (E_RNA) where: Base-Base interactions energy: -438.988 where: short stacking energy: -173.637 Base-Backbone interact. energy: -0.014 local terms energy: -157.792458 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -587.315921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.315921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.722592 (E_RNA) where: Base-Base interactions energy: -429.417 where: short stacking energy: -160.391 Base-Backbone interact. energy: -0.290 local terms energy: -158.015730 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -48.924 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: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -582.776288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.776288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.806646 (E_RNA) where: Base-Base interactions energy: -433.914 where: short stacking energy: -170.559 Base-Backbone interact. energy: -0.004 local terms energy: -149.394925 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -582.268978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.268978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.751887 (E_RNA) where: Base-Base interactions energy: -420.436 where: short stacking energy: -158.815 Base-Backbone interact. energy: -0.068 local terms energy: -162.696051 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -566.769702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.769702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.141208 (E_RNA) where: Base-Base interactions energy: -423.726 where: short stacking energy: -170.278 Base-Backbone interact. energy: -0.004 local terms energy: -144.430925 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -570.120365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.120365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.272857 (E_RNA) where: Base-Base interactions energy: -427.350 where: short stacking energy: -163.146 Base-Backbone interact. energy: -0.003 local terms energy: -142.920607 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -48.005 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: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -560.773578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.773578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.216690 (E_RNA) where: Base-Base interactions energy: -417.687 where: short stacking energy: -160.605 Base-Backbone interact. energy: -0.001 local terms energy: -143.528510 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -545.827488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.827488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.201235 (E_RNA) where: Base-Base interactions energy: -399.194 where: short stacking energy: -148.958 Base-Backbone interact. energy: -0.001 local terms energy: -147.006250 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -465.945877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.945877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.245712 (E_RNA) where: Base-Base interactions energy: -355.767 where: short stacking energy: -134.906 Base-Backbone interact. energy: 2.526 local terms energy: -115.005085 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 2.300 (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: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -606.438293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.438293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.525425 (E_RNA) where: Base-Base interactions energy: -442.900 where: short stacking energy: -171.245 Base-Backbone interact. energy: -0.481 local terms energy: -163.145144 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -595.395328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.395328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.485482 (E_RNA) where: Base-Base interactions energy: -443.055 where: short stacking energy: -170.514 Base-Backbone interact. energy: -0.002 local terms energy: -152.429090 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -48.188 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: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -586.527177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.527177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.675490 (E_RNA) where: Base-Base interactions energy: -430.589 where: short stacking energy: -165.830 Base-Backbone interact. energy: -0.000 local terms energy: -156.086351 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -50.971 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: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -588.985507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.985507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.070515 (E_RNA) where: Base-Base interactions energy: -426.538 where: short stacking energy: -159.846 Base-Backbone interact. energy: -0.174 local terms energy: -163.963983 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -573.421808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.421808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.610617 (E_RNA) where: Base-Base interactions energy: -425.186 where: short stacking energy: -165.897 Base-Backbone interact. energy: -0.003 local terms energy: -148.934064 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -569.424949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.424949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.895535 (E_RNA) where: Base-Base interactions energy: -414.248 where: short stacking energy: -158.682 Base-Backbone interact. energy: -0.006 local terms energy: -155.779387 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -570.359407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.359407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.664018 (E_RNA) where: Base-Base interactions energy: -413.451 where: short stacking energy: -160.735 Base-Backbone interact. energy: -0.031 local terms energy: -157.182693 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -557.764120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.764120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.473201 (E_RNA) where: Base-Base interactions energy: -418.060 where: short stacking energy: -163.139 Base-Backbone interact. energy: -0.001 local terms energy: -140.804410 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -553.733104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.733104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.421573 (E_RNA) where: Base-Base interactions energy: -414.980 where: short stacking energy: -161.994 Base-Backbone interact. energy: -0.004 local terms energy: -139.436938 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -477.711594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.711594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.482573 (E_RNA) where: Base-Base interactions energy: -347.313 where: short stacking energy: -125.495 Base-Backbone interact. energy: 5.261 local terms energy: -138.430566 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -38.099 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -607.462321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.462321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.671595 (E_RNA) where: Base-Base interactions energy: -440.238 where: short stacking energy: -167.941 Base-Backbone interact. energy: -0.000 local terms energy: -167.433061 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -598.167305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.167305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.370403 (E_RNA) where: Base-Base interactions energy: -440.024 where: short stacking energy: -172.576 Base-Backbone interact. energy: -0.003 local terms energy: -159.927897 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -52.588 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.585 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -590.301629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.301629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.530969 (E_RNA) where: Base-Base interactions energy: -425.386 where: short stacking energy: -163.514 Base-Backbone interact. energy: -0.123 local terms energy: -165.021262 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -49.909 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: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -590.708008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.708008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.015274 (E_RNA) where: Base-Base interactions energy: -435.660 where: short stacking energy: -169.947 Base-Backbone interact. energy: 1.125 local terms energy: -156.480345 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -52.561 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: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -585.108192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.108192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.180843 (E_RNA) where: Base-Base interactions energy: -426.863 where: short stacking energy: -165.946 Base-Backbone interact. energy: -0.015 local terms energy: -158.302266 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -565.310958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.310958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.550566 (E_RNA) where: Base-Base interactions energy: -423.270 where: short stacking energy: -165.452 Base-Backbone interact. energy: -0.017 local terms energy: -143.405617 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -566.545298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.545298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.274775 (E_RNA) where: Base-Base interactions energy: -406.240 where: short stacking energy: -153.032 Base-Backbone interact. energy: -0.019 local terms energy: -161.016279 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -552.284431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.284431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.805193 (E_RNA) where: Base-Base interactions energy: -414.508 where: short stacking energy: -156.101 Base-Backbone interact. energy: -0.077 local terms energy: -139.390045 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -556.156417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.156417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.308034 (E_RNA) where: Base-Base interactions energy: -414.716 where: short stacking energy: -159.094 Base-Backbone interact. energy: -0.006 local terms energy: -141.585370 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -477.193132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.193132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.291494 (E_RNA) where: Base-Base interactions energy: -363.953 where: short stacking energy: -136.929 Base-Backbone interact. energy: 1.910 local terms energy: -117.248462 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -36.454 Dist. restrs. and SS energy: 2.098 (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: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -606.325866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.325866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.456761 (E_RNA) where: Base-Base interactions energy: -444.614 where: short stacking energy: -167.520 Base-Backbone interact. energy: -0.002 local terms energy: -161.841155 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -50.606 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: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -603.658284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.658284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.938881 (E_RNA) where: Base-Base interactions energy: -438.611 where: short stacking energy: -167.011 Base-Backbone interact. energy: -0.023 local terms energy: -165.304854 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -49.485 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: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -608.859887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.859887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.986007 (E_RNA) where: Base-Base interactions energy: -445.581 where: short stacking energy: -177.169 Base-Backbone interact. energy: -0.002 local terms energy: -163.403122 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -585.176431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.176431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.952185 (E_RNA) where: Base-Base interactions energy: -429.211 where: short stacking energy: -165.045 Base-Backbone interact. energy: -0.002 local terms energy: -156.739162 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -48.022 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: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -591.018136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.018136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.356092 (E_RNA) where: Base-Base interactions energy: -436.515 where: short stacking energy: -170.175 Base-Backbone interact. energy: -0.006 local terms energy: -154.835432 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -50.245 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: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -571.882049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.882049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.273074 (E_RNA) where: Base-Base interactions energy: -423.162 where: short stacking energy: -158.417 Base-Backbone interact. energy: -0.001 local terms energy: -149.109506 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -49.618 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: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -563.461076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.461076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.709760 (E_RNA) where: Base-Base interactions energy: -416.419 where: short stacking energy: -160.861 Base-Backbone interact. energy: -0.001 local terms energy: -147.735030 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -563.632414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.632414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.954266 (E_RNA) where: Base-Base interactions energy: -420.114 where: short stacking energy: -162.894 Base-Backbone interact. energy: -0.019 local terms energy: -143.821390 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -541.191453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.191453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.903017 (E_RNA) where: Base-Base interactions energy: -406.531 where: short stacking energy: -153.264 Base-Backbone interact. energy: -0.019 local terms energy: -136.478715 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -467.504201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.504201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.365662 (E_RNA) where: Base-Base interactions energy: -349.323 where: short stacking energy: -123.642 Base-Backbone interact. energy: 1.629 local terms energy: -123.671758 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -35.265 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -605.322162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.322162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.565648 (E_RNA) where: Base-Base interactions energy: -445.232 where: short stacking energy: -174.132 Base-Backbone interact. energy: -0.001 local terms energy: -160.331874 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -604.172664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.172664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.514783 (E_RNA) where: Base-Base interactions energy: -441.679 where: short stacking energy: -171.158 Base-Backbone interact. energy: -0.001 local terms energy: -162.835010 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -592.737206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.737206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.962872 (E_RNA) where: Base-Base interactions energy: -434.064 where: short stacking energy: -169.419 Base-Backbone interact. energy: -0.001 local terms energy: -158.897262 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -50.743 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: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -589.763149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.763149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.940489 (E_RNA) where: Base-Base interactions energy: -430.953 where: short stacking energy: -165.582 Base-Backbone interact. energy: -0.000 local terms energy: -159.064015 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -580.493596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.493596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.709610 (E_RNA) where: Base-Base interactions energy: -424.154 where: short stacking energy: -163.634 Base-Backbone interact. energy: -0.007 local terms energy: -156.548111 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -572.538831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.538831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.908124 (E_RNA) where: Base-Base interactions energy: -418.724 where: short stacking energy: -162.978 Base-Backbone interact. energy: -0.043 local terms energy: -154.141221 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -49.331 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: 444 Temperature: 1.200000 Total energy: -567.721353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.721353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.037534 (E_RNA) where: Base-Base interactions energy: -423.139 where: short stacking energy: -161.911 Base-Backbone interact. energy: -0.001 local terms energy: -144.897563 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -569.738620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.738620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.357741 (E_RNA) where: Base-Base interactions energy: -415.258 where: short stacking energy: -164.494 Base-Backbone interact. energy: -0.005 local terms energy: -155.094795 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -50.809 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: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -578.434606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.434606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.563198 (E_RNA) where: Base-Base interactions energy: -425.237 where: short stacking energy: -162.465 Base-Backbone interact. energy: -0.063 local terms energy: -153.263398 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -49.407 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: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -473.297884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.297884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.706937 (E_RNA) where: Base-Base interactions energy: -369.033 where: short stacking energy: -132.912 Base-Backbone interact. energy: -0.283 local terms energy: -108.391446 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -611.302300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.302300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.449981 (E_RNA) where: Base-Base interactions energy: -443.767 where: short stacking energy: -172.751 Base-Backbone interact. energy: -0.280 local terms energy: -167.533538 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -53.771 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -593.496627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.496627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.943888 (E_RNA) where: Base-Base interactions energy: -433.324 where: short stacking energy: -168.839 Base-Backbone interact. energy: -0.010 local terms energy: -161.397259 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -596.190011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.190011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.364922 (E_RNA) where: Base-Base interactions energy: -437.469 where: short stacking energy: -170.479 Base-Backbone interact. energy: -0.001 local terms energy: -158.895248 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -50.027 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: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -592.155663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.155663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.400285 (E_RNA) where: Base-Base interactions energy: -429.501 where: short stacking energy: -165.915 Base-Backbone interact. energy: -0.001 local terms energy: -163.547727 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -581.261454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.261454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.463430 (E_RNA) where: Base-Base interactions energy: -440.571 where: short stacking energy: -169.838 Base-Backbone interact. energy: -0.041 local terms energy: -140.851433 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -49.748 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: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -579.471272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.471272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.540817 (E_RNA) where: Base-Base interactions energy: -429.654 where: short stacking energy: -164.186 Base-Backbone interact. energy: -0.002 local terms energy: -149.884851 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -49.205 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: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -564.578306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.578306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.155823 (E_RNA) where: Base-Base interactions energy: -415.895 where: short stacking energy: -162.074 Base-Backbone interact. energy: -0.003 local terms energy: -149.257827 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -49.533 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: 445 Temperature: 1.250000 Total energy: -553.336821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.336821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.541755 (E_RNA) where: Base-Base interactions energy: -417.152 where: short stacking energy: -153.669 Base-Backbone interact. energy: -0.000 local terms energy: -136.389878 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -47.402 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: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -557.231558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.231558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.534893 (E_RNA) where: Base-Base interactions energy: -413.660 where: short stacking energy: -157.442 Base-Backbone interact. energy: -0.007 local terms energy: -143.867969 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -48.499 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: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -474.320858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.320858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.782438 (E_RNA) where: Base-Base interactions energy: -359.352 where: short stacking energy: -129.646 Base-Backbone interact. energy: -0.183 local terms energy: -119.246849 where: bonds (distance) C4'-P energy: -12.298 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 4.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -608.053703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.053703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.365763 (E_RNA) where: Base-Base interactions energy: -452.779 where: short stacking energy: -179.025 Base-Backbone interact. energy: -0.002 local terms energy: -155.584254 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -49.283 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: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -597.974949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.974949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.358977 (E_RNA) where: Base-Base interactions energy: -433.735 where: short stacking energy: -165.378 Base-Backbone interact. energy: -0.024 local terms energy: -164.599243 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -52.323 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: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -595.831067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.831067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.077633 (E_RNA) where: Base-Base interactions energy: -437.815 where: short stacking energy: -168.066 Base-Backbone interact. energy: -0.001 local terms energy: -158.714989 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.247 (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: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -593.888942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.888942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.985271 (E_RNA) where: Base-Base interactions energy: -445.402 where: short stacking energy: -171.014 Base-Backbone interact. energy: -0.001 local terms energy: -148.582155 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -50.117 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: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -583.546112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.546112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.843544 (E_RNA) where: Base-Base interactions energy: -428.937 where: short stacking energy: -160.841 Base-Backbone interact. energy: -0.333 local terms energy: -154.573291 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -573.997329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.997329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.349220 (E_RNA) where: Base-Base interactions energy: -427.292 where: short stacking energy: -165.512 Base-Backbone interact. energy: -0.002 local terms energy: -148.230265 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -576.059957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.059957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.303108 (E_RNA) where: Base-Base interactions energy: -424.192 where: short stacking energy: -161.658 Base-Backbone interact. energy: -0.167 local terms energy: -152.413112 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -564.503596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.503596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.706527 (E_RNA) where: Base-Base interactions energy: -416.985 where: short stacking energy: -157.277 Base-Backbone interact. energy: -0.020 local terms energy: -147.701638 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -46.758 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: 446 Temperature: 1.300000 Total energy: -492.369425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.369425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.244987 (E_RNA) where: Base-Base interactions energy: -365.259 where: short stacking energy: -131.959 Base-Backbone interact. energy: 0.755 local terms energy: -128.741306 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -547.676024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.676024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.218849 (E_RNA) where: Base-Base interactions energy: -399.887 where: short stacking energy: -153.895 Base-Backbone interact. energy: -0.000 local terms energy: -148.604844 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -605.835970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.835970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.961056 (E_RNA) where: Base-Base interactions energy: -445.143 where: short stacking energy: -174.720 Base-Backbone interact. energy: -0.002 local terms energy: -160.815850 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -50.218 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: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -605.068640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.068640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.339116 (E_RNA) where: Base-Base interactions energy: -447.923 where: short stacking energy: -171.871 Base-Backbone interact. energy: -0.001 local terms energy: -158.148243 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -584.436112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.436112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.528602 (E_RNA) where: Base-Base interactions energy: -419.439 where: short stacking energy: -157.840 Base-Backbone interact. energy: -0.004 local terms energy: -165.085235 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -596.862129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.862129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.393598 (E_RNA) where: Base-Base interactions energy: -431.050 where: short stacking energy: -170.731 Base-Backbone interact. energy: -0.009 local terms energy: -166.334796 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -49.188 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: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -583.193966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.193966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.538211 (E_RNA) where: Base-Base interactions energy: -424.879 where: short stacking energy: -161.940 Base-Backbone interact. energy: -0.018 local terms energy: -158.640690 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -573.202374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.202374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.686625 (E_RNA) where: Base-Base interactions energy: -419.784 where: short stacking energy: -164.323 Base-Backbone interact. energy: -0.290 local terms energy: -155.119380 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.506 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -577.477520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.477520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.742383 (E_RNA) where: Base-Base interactions energy: -430.622 where: short stacking energy: -168.640 Base-Backbone interact. energy: -0.002 local terms energy: -147.118786 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -50.959 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: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -557.230329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.230329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.555210 (E_RNA) where: Base-Base interactions energy: -402.149 where: short stacking energy: -153.075 Base-Backbone interact. energy: -0.729 local terms energy: -154.677389 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -479.472985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.472985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.239777 (E_RNA) where: Base-Base interactions energy: -366.773 where: short stacking energy: -129.581 Base-Backbone interact. energy: 5.949 local terms energy: -119.415290 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -35.232 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -537.426572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.426572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.758868 (E_RNA) where: Base-Base interactions energy: -404.547 where: short stacking energy: -150.783 Base-Backbone interact. energy: -0.059 local terms energy: -134.419033 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -45.442 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -606.918790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.918790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.984693 (E_RNA) where: Base-Base interactions energy: -438.766 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.289 local terms energy: -167.929578 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -601.469290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.469290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.812917 (E_RNA) where: Base-Base interactions energy: -432.879 where: short stacking energy: -169.028 Base-Backbone interact. energy: -0.122 local terms energy: -168.811773 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -597.957828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.957828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.241455 (E_RNA) where: Base-Base interactions energy: -441.339 where: short stacking energy: -171.245 Base-Backbone interact. energy: -0.000 local terms energy: -156.901926 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -585.580658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.580658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.746534 (E_RNA) where: Base-Base interactions energy: -432.493 where: short stacking energy: -165.154 Base-Backbone interact. energy: -0.001 local terms energy: -153.359553 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -580.242204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.242204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.053649 (E_RNA) where: Base-Base interactions energy: -426.969 where: short stacking energy: -166.015 Base-Backbone interact. energy: -0.009 local terms energy: -154.075286 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -581.651294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.651294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.871070 (E_RNA) where: Base-Base interactions energy: -433.105 where: short stacking energy: -165.485 Base-Backbone interact. energy: -0.001 local terms energy: -150.887103 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -52.003 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.122 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -571.441468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.441468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.963184 (E_RNA) where: Base-Base interactions energy: -413.939 where: short stacking energy: -162.149 Base-Backbone interact. energy: -0.001 local terms energy: -158.023307 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -569.501437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.501437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.035008 (E_RNA) where: Base-Base interactions energy: -417.459 where: short stacking energy: -161.134 Base-Backbone interact. energy: -0.002 local terms energy: -152.574701 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -47.923 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: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -546.014988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.014988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.327981 (E_RNA) where: Base-Base interactions energy: -409.873 where: short stacking energy: -157.311 Base-Backbone interact. energy: -0.296 local terms energy: -136.159375 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -50.198 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: 448 Temperature: 1.350000 Total energy: -452.421624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.421624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.931738 (E_RNA) where: Base-Base interactions energy: -340.925 where: short stacking energy: -131.240 Base-Backbone interact. energy: -0.461 local terms energy: -114.545130 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -36.843 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -611.587359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.587359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.892719 (E_RNA) where: Base-Base interactions energy: -445.974 where: short stacking energy: -175.105 Base-Backbone interact. energy: -0.000 local terms energy: -165.918719 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -607.975242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.975242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.267949 (E_RNA) where: Base-Base interactions energy: -445.046 where: short stacking energy: -169.098 Base-Backbone interact. energy: -0.001 local terms energy: -163.221335 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -50.350 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: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -599.040688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.040688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.345707 (E_RNA) where: Base-Base interactions energy: -437.955 where: short stacking energy: -169.039 Base-Backbone interact. energy: -0.125 local terms energy: -161.266121 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -49.957 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: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -579.087985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.087985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.176209 (E_RNA) where: Base-Base interactions energy: -428.175 where: short stacking energy: -161.346 Base-Backbone interact. energy: -0.007 local terms energy: -150.993861 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -47.843 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: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -577.324776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.324776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.840128 (E_RNA) where: Base-Base interactions energy: -428.877 where: short stacking energy: -163.195 Base-Backbone interact. energy: -0.056 local terms energy: -148.907767 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -46.337 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: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -572.960871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.960871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.086819 (E_RNA) where: Base-Base interactions energy: -435.006 where: short stacking energy: -168.095 Base-Backbone interact. energy: -0.046 local terms energy: -139.451380 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.417 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -572.021361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.021361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.193921 (E_RNA) where: Base-Base interactions energy: -427.589 where: short stacking energy: -169.140 Base-Backbone interact. energy: -0.001 local terms energy: -144.604520 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -562.838668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.838668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.195690 (E_RNA) where: Base-Base interactions energy: -416.304 where: short stacking energy: -164.514 Base-Backbone interact. energy: -0.002 local terms energy: -147.631722 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -559.670900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.670900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.985596 (E_RNA) where: Base-Base interactions energy: -408.661 where: short stacking energy: -158.138 Base-Backbone interact. energy: -0.203 local terms energy: -152.036830 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -470.816901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.816901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.805297 (E_RNA) where: Base-Base interactions energy: -355.167 where: short stacking energy: -139.617 Base-Backbone interact. energy: -0.213 local terms energy: -121.425656 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 5.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -617.387543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.387543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.568256 (E_RNA) where: Base-Base interactions energy: -452.346 where: short stacking energy: -175.173 Base-Backbone interact. energy: -0.044 local terms energy: -165.178746 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -50.937 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: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -601.985564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.985564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.139814 (E_RNA) where: Base-Base interactions energy: -439.017 where: short stacking energy: -169.678 Base-Backbone interact. energy: -0.041 local terms energy: -164.863511 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.782 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -597.647773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.647773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.750939 (E_RNA) where: Base-Base interactions energy: -439.989 where: short stacking energy: -170.952 Base-Backbone interact. energy: -0.001 local terms energy: -157.761126 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -50.588 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: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -589.497173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.497173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.821295 (E_RNA) where: Base-Base interactions energy: -430.876 where: short stacking energy: -165.451 Base-Backbone interact. energy: -0.581 local terms energy: -158.364085 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -577.199193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.199193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.681655 (E_RNA) where: Base-Base interactions energy: -431.760 where: short stacking energy: -167.689 Base-Backbone interact. energy: -0.001 local terms energy: -146.771710 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -568.086689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.086689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.445123 (E_RNA) where: Base-Base interactions energy: -422.317 where: short stacking energy: -162.617 Base-Backbone interact. energy: -0.004 local terms energy: -146.123548 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -46.474 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: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -569.605868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.605868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.905092 (E_RNA) where: Base-Base interactions energy: -426.354 where: short stacking energy: -165.952 Base-Backbone interact. energy: -0.129 local terms energy: -143.422149 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -580.209182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.209182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.371820 (E_RNA) where: Base-Base interactions energy: -426.512 where: short stacking energy: -163.056 Base-Backbone interact. energy: -0.240 local terms energy: -153.742848 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -46.528 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -551.549014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.549014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.036868 (E_RNA) where: Base-Base interactions energy: -409.233 where: short stacking energy: -155.293 Base-Backbone interact. energy: -0.173 local terms energy: -142.630770 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -44.799 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -448.236040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.236040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.800297 (E_RNA) where: Base-Base interactions energy: -328.537 where: short stacking energy: -117.311 Base-Backbone interact. energy: -1.390 local terms energy: -121.873057 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -35.773 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -603.815242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.815242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.862378 (E_RNA) where: Base-Base interactions energy: -446.153 where: short stacking energy: -170.325 Base-Backbone interact. energy: -0.004 local terms energy: -157.704668 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -50.501 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: 451 Temperature: 0.950000 Total energy: -595.525962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.525962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.583640 (E_RNA) where: Base-Base interactions energy: -432.755 where: short stacking energy: -170.874 Base-Backbone interact. energy: -0.183 local terms energy: -162.645624 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -51.489 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: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -594.270033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.270033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.619717 (E_RNA) where: Base-Base interactions energy: -433.766 where: short stacking energy: -164.446 Base-Backbone interact. energy: -0.004 local terms energy: -161.006523 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -588.985660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.985660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.001688 (E_RNA) where: Base-Base interactions energy: -431.579 where: short stacking energy: -169.873 Base-Backbone interact. energy: -0.046 local terms energy: -157.376647 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -580.419556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.419556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.895590 (E_RNA) where: Base-Base interactions energy: -424.302 where: short stacking energy: -161.253 Base-Backbone interact. energy: -0.010 local terms energy: -156.583405 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -49.648 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: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -590.811526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.811526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.334383 (E_RNA) where: Base-Base interactions energy: -428.922 where: short stacking energy: -168.146 Base-Backbone interact. energy: -0.001 local terms energy: -162.412035 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -571.840992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.840992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.084957 (E_RNA) where: Base-Base interactions energy: -422.568 where: short stacking energy: -161.548 Base-Backbone interact. energy: -0.001 local terms energy: -149.516248 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -566.012518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.012518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.199697 (E_RNA) where: Base-Base interactions energy: -419.060 where: short stacking energy: -160.571 Base-Backbone interact. energy: -0.002 local terms energy: -147.137501 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -49.101 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: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -548.352206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.352206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.970035 (E_RNA) where: Base-Base interactions energy: -408.580 where: short stacking energy: -154.801 Base-Backbone interact. energy: -0.009 local terms energy: -140.381395 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -458.732770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.732770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.996816 (E_RNA) where: Base-Base interactions energy: -340.121 where: short stacking energy: -132.705 Base-Backbone interact. energy: -1.079 local terms energy: -118.797137 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -33.661 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -602.589619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.589619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.035065 (E_RNA) where: Base-Base interactions energy: -446.488 where: short stacking energy: -173.793 Base-Backbone interact. energy: -0.173 local terms energy: -156.987916 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -599.413033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.413033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.542370 (E_RNA) where: Base-Base interactions energy: -439.413 where: short stacking energy: -171.132 Base-Backbone interact. energy: -0.242 local terms energy: -159.887316 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -595.277152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.277152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.608196 (E_RNA) where: Base-Base interactions energy: -438.465 where: short stacking energy: -172.369 Base-Backbone interact. energy: -0.002 local terms energy: -158.275986 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -592.852976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.852976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.982039 (E_RNA) where: Base-Base interactions energy: -438.744 where: short stacking energy: -167.873 Base-Backbone interact. energy: -0.001 local terms energy: -154.745258 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -590.594854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.594854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.695587 (E_RNA) where: Base-Base interactions energy: -436.190 where: short stacking energy: -168.821 Base-Backbone interact. energy: -0.001 local terms energy: -154.504591 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -571.911162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.911162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.173677 (E_RNA) where: Base-Base interactions energy: -423.509 where: short stacking energy: -165.784 Base-Backbone interact. energy: -0.034 local terms energy: -149.557770 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -573.099917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.099917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.524923 (E_RNA) where: Base-Base interactions energy: -429.746 where: short stacking energy: -169.122 Base-Backbone interact. energy: -0.000 local terms energy: -144.077037 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -568.625612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.625612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.024844 (E_RNA) where: Base-Base interactions energy: -430.291 where: short stacking energy: -168.141 Base-Backbone interact. energy: -0.001 local terms energy: -138.732857 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -48.943 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: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -460.841879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.841879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.518196 (E_RNA) where: Base-Base interactions energy: -344.064 where: short stacking energy: -133.933 Base-Backbone interact. energy: -0.435 local terms energy: -119.019332 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -30.114 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -537.567205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.567205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.781103 (E_RNA) where: Base-Base interactions energy: -407.097 where: short stacking energy: -152.518 Base-Backbone interact. energy: -0.003 local terms energy: -130.681629 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -47.305 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: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -603.263246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.263246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.404309 (E_RNA) where: Base-Base interactions energy: -444.897 where: short stacking energy: -171.938 Base-Backbone interact. energy: -0.005 local terms energy: -158.502296 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -48.482 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: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -610.838971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.838971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.125849 (E_RNA) where: Base-Base interactions energy: -450.368 where: short stacking energy: -173.467 Base-Backbone interact. energy: -0.156 local terms energy: -160.601950 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -597.289437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.289437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.516482 (E_RNA) where: Base-Base interactions energy: -436.708 where: short stacking energy: -167.588 Base-Backbone interact. energy: -0.001 local terms energy: -160.807533 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -595.205024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.205024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.366133 (E_RNA) where: Base-Base interactions energy: -442.583 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.001 local terms energy: -152.781659 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -51.845 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -586.811754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.811754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.011527 (E_RNA) where: Base-Base interactions energy: -428.074 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.001 local terms energy: -158.936066 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -51.086 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: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -578.965664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.965664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.289693 (E_RNA) where: Base-Base interactions energy: -423.858 where: short stacking energy: -157.352 Base-Backbone interact. energy: -0.001 local terms energy: -155.431486 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -50.060 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: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -562.299778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.299778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.562102 (E_RNA) where: Base-Base interactions energy: -425.444 where: short stacking energy: -168.542 Base-Backbone interact. energy: -0.003 local terms energy: -141.551845 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.437 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -550.610154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.610154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.126461 (E_RNA) where: Base-Base interactions energy: -417.699 where: short stacking energy: -155.482 Base-Backbone interact. energy: -0.001 local terms energy: -133.426456 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -44.921 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: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -460.028873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.028873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.889194 (E_RNA) where: Base-Base interactions energy: -344.431 where: short stacking energy: -124.701 Base-Backbone interact. energy: 1.214 local terms energy: -123.671868 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 6.860 (S_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: 453 Temperature: 1.350000 Total energy: -555.540821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.540821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.282792 (E_RNA) where: Base-Base interactions energy: -414.584 where: short stacking energy: -164.030 Base-Backbone interact. energy: -0.230 local terms energy: -141.468916 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -49.450 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: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -604.006617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.006617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.172346 (E_RNA) where: Base-Base interactions energy: -441.920 where: short stacking energy: -173.549 Base-Backbone interact. energy: -0.041 local terms energy: -162.211435 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -601.249155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.249155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.667248 (E_RNA) where: Base-Base interactions energy: -434.598 where: short stacking energy: -170.571 Base-Backbone interact. energy: -0.002 local terms energy: -167.067278 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -51.369 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: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -593.993649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.993649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.329394 (E_RNA) where: Base-Base interactions energy: -438.366 where: short stacking energy: -171.033 Base-Backbone interact. energy: -0.002 local terms energy: -155.961648 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -592.900375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.900375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.101562 (E_RNA) where: Base-Base interactions energy: -438.587 where: short stacking energy: -166.500 Base-Backbone interact. energy: -0.000 local terms energy: -154.514744 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -50.942 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: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -591.487823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.487823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.650475 (E_RNA) where: Base-Base interactions energy: -435.001 where: short stacking energy: -168.040 Base-Backbone interact. energy: -0.574 local terms energy: -156.075452 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -50.409 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: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -577.816938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.816938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.378618 (E_RNA) where: Base-Base interactions energy: -422.322 where: short stacking energy: -166.826 Base-Backbone interact. energy: -0.000 local terms energy: -156.056314 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -49.932 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: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -567.136292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.136292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.392163 (E_RNA) where: Base-Base interactions energy: -419.611 where: short stacking energy: -157.848 Base-Backbone interact. energy: -0.008 local terms energy: -147.772765 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -565.769130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.769130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.078889 (E_RNA) where: Base-Base interactions energy: -418.450 where: short stacking energy: -163.823 Base-Backbone interact. energy: -0.042 local terms energy: -147.586855 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -555.490838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.490838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.361258 (E_RNA) where: Base-Base interactions energy: -418.235 where: short stacking energy: -160.842 Base-Backbone interact. energy: -0.042 local terms energy: -138.084439 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -483.919079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.919079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.757106 (E_RNA) where: Base-Base interactions energy: -354.309 where: short stacking energy: -122.250 Base-Backbone interact. energy: -2.148 local terms energy: -129.300201 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 1.838 (S_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: -611.446083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.446083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.614452 (E_RNA) where: Base-Base interactions energy: -441.652 where: short stacking energy: -170.198 Base-Backbone interact. energy: -0.163 local terms energy: -170.053166 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -602.157155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.157155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.356935 (E_RNA) where: Base-Base interactions energy: -441.554 where: short stacking energy: -174.646 Base-Backbone interact. energy: -0.001 local terms energy: -160.802705 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -593.362712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.362712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.634414 (E_RNA) where: Base-Base interactions energy: -437.012 where: short stacking energy: -170.570 Base-Backbone interact. energy: -0.013 local terms energy: -156.704604 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -590.434628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.434628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.660216 (E_RNA) where: Base-Base interactions energy: -438.047 where: short stacking energy: -169.233 Base-Backbone interact. energy: 0.871 local terms energy: -153.484252 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -50.273 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: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -587.646482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.646482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.751815 (E_RNA) where: Base-Base interactions energy: -431.084 where: short stacking energy: -166.721 Base-Backbone interact. energy: -0.212 local terms energy: -156.455840 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -573.598625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.598625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.924061 (E_RNA) where: Base-Base interactions energy: -423.366 where: short stacking energy: -163.861 Base-Backbone interact. energy: -0.001 local terms energy: -150.557248 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -548.333292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.333292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.674106 (E_RNA) where: Base-Base interactions energy: -411.494 where: short stacking energy: -158.829 Base-Backbone interact. energy: -0.059 local terms energy: -137.120848 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -556.696080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.696080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.878613 (E_RNA) where: Base-Base interactions energy: -411.919 where: short stacking energy: -160.148 Base-Backbone interact. energy: -0.006 local terms energy: -144.953851 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -46.944 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: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -555.506781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.506781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.653293 (E_RNA) where: Base-Base interactions energy: -412.025 where: short stacking energy: -159.031 Base-Backbone interact. energy: -0.009 local terms energy: -143.618592 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -49.761 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: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -470.436218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.436218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.978051 (E_RNA) where: Base-Base interactions energy: -348.740 where: short stacking energy: -134.969 Base-Backbone interact. energy: -1.579 local terms energy: -124.659013 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -13.845 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 4.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -608.291755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.291755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.410626 (E_RNA) where: Base-Base interactions energy: -441.789 where: short stacking energy: -169.725 Base-Backbone interact. energy: -0.001 local terms energy: -166.781761 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -605.741763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.741763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.926389 (E_RNA) where: Base-Base interactions energy: -433.992 where: short stacking energy: -164.886 Base-Backbone interact. energy: -0.001 local terms energy: -171.933133 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -50.541 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: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -596.411017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.411017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.617286 (E_RNA) where: Base-Base interactions energy: -436.744 where: short stacking energy: -168.699 Base-Backbone interact. energy: -0.006 local terms energy: -159.866633 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -48.502 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: 456 Temperature: 1.050000 Total energy: -587.875438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.875438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.999140 (E_RNA) where: Base-Base interactions energy: -433.292 where: short stacking energy: -163.998 Base-Backbone interact. energy: -0.001 local terms energy: -154.882962 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -591.216990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.216990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.441709 (E_RNA) where: Base-Base interactions energy: -433.856 where: short stacking energy: -170.677 Base-Backbone interact. energy: -0.361 local terms energy: -157.225023 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -569.682950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.682950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.142355 (E_RNA) where: Base-Base interactions energy: -410.269 where: short stacking energy: -155.330 Base-Backbone interact. energy: -0.000 local terms energy: -159.872697 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -47.709 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: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -573.973917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.973917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.164384 (E_RNA) where: Base-Base interactions energy: -420.541 where: short stacking energy: -160.069 Base-Backbone interact. energy: -0.001 local terms energy: -153.622485 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -48.360 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: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -546.988468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.988468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.232441 (E_RNA) where: Base-Base interactions energy: -402.521 where: short stacking energy: -149.248 Base-Backbone interact. energy: -0.029 local terms energy: -144.682548 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -557.560179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.560179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.987719 (E_RNA) where: Base-Base interactions energy: -412.733 where: short stacking energy: -155.390 Base-Backbone interact. energy: -0.042 local terms energy: -145.212212 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -476.419320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.419320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.188911 (E_RNA) where: Base-Base interactions energy: -348.871 where: short stacking energy: -125.231 Base-Backbone interact. energy: 1.159 local terms energy: -132.477427 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -614.377784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.377784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.592870 (E_RNA) where: Base-Base interactions energy: -450.278 where: short stacking energy: -174.531 Base-Backbone interact. energy: -0.001 local terms energy: -164.459287 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -602.939855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.939855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.158989 (E_RNA) where: Base-Base interactions energy: -438.442 where: short stacking energy: -166.475 Base-Backbone interact. energy: -0.003 local terms energy: -164.714215 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -46.196 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -597.702089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.702089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.882030 (E_RNA) where: Base-Base interactions energy: -441.185 where: short stacking energy: -167.596 Base-Backbone interact. energy: -0.001 local terms energy: -156.696096 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -590.028969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.028969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.289685 (E_RNA) where: Base-Base interactions energy: -428.294 where: short stacking energy: -164.315 Base-Backbone interact. energy: -0.000 local terms energy: -161.995045 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -590.922230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.922230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.073310 (E_RNA) where: Base-Base interactions energy: -436.471 where: short stacking energy: -171.591 Base-Backbone interact. energy: -0.574 local terms energy: -154.027485 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -48.759 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: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -567.190813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.190813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.721882 (E_RNA) where: Base-Base interactions energy: -417.624 where: short stacking energy: -160.023 Base-Backbone interact. energy: -0.004 local terms energy: -150.093523 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -568.569802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.569802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.862053 (E_RNA) where: Base-Base interactions energy: -414.668 where: short stacking energy: -156.658 Base-Backbone interact. energy: -0.333 local terms energy: -153.861805 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -47.669 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: 457 Temperature: 1.250000 Total energy: -558.281905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.281905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.483631 (E_RNA) where: Base-Base interactions energy: -416.354 where: short stacking energy: -160.804 Base-Backbone interact. energy: -0.017 local terms energy: -142.112412 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -45.759 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: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -552.530070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.530070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.802702 (E_RNA) where: Base-Base interactions energy: -411.152 where: short stacking energy: -154.522 Base-Backbone interact. energy: -0.153 local terms energy: -141.497876 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -45.903 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: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -482.481209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.481209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.572345 (E_RNA) where: Base-Base interactions energy: -382.250 where: short stacking energy: -132.912 Base-Backbone interact. energy: -0.525 local terms energy: -102.797388 where: bonds (distance) C4'-P energy: -10.746 bonds (distance) P-C4' energy: -10.389 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -613.209905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.209905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.459142 (E_RNA) where: Base-Base interactions energy: -454.028 where: short stacking energy: -175.767 Base-Backbone interact. energy: -0.003 local terms energy: -159.428388 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -604.425742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.425742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.571309 (E_RNA) where: Base-Base interactions energy: -445.550 where: short stacking energy: -175.819 Base-Backbone interact. energy: -0.000 local terms energy: -160.604897 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -597.463494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.463494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.600802 (E_RNA) where: Base-Base interactions energy: -436.031 where: short stacking energy: -168.489 Base-Backbone interact. energy: -0.124 local terms energy: -161.446418 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -584.074546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.074546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.198967 (E_RNA) where: Base-Base interactions energy: -430.633 where: short stacking energy: -170.095 Base-Backbone interact. energy: -0.001 local terms energy: -153.821525 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -577.763339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.763339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.045425 (E_RNA) where: Base-Base interactions energy: -425.108 where: short stacking energy: -160.645 Base-Backbone interact. energy: -0.126 local terms energy: -152.812220 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -49.087 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: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -573.386040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.386040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.830683 (E_RNA) where: Base-Base interactions energy: -432.404 where: short stacking energy: -167.614 Base-Backbone interact. energy: -0.001 local terms energy: -141.425177 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -568.140162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.140162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.632453 (E_RNA) where: Base-Base interactions energy: -429.103 where: short stacking energy: -165.172 Base-Backbone interact. energy: -0.002 local terms energy: -139.527959 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -46.421 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -550.744850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.744850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.492104 (E_RNA) where: Base-Base interactions energy: -412.348 where: short stacking energy: -160.640 Base-Backbone interact. energy: -0.043 local terms energy: -139.100744 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -535.787498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.787498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.221016 (E_RNA) where: Base-Base interactions energy: -382.219 where: short stacking energy: -148.224 Base-Backbone interact. energy: -0.072 local terms energy: -153.930051 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -49.726 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: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -481.006281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.006281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.803677 (E_RNA) where: Base-Base interactions energy: -363.520 where: short stacking energy: -128.722 Base-Backbone interact. energy: 0.843 local terms energy: -119.126592 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -10.039 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -617.168558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.168558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.235442 (E_RNA) where: Base-Base interactions energy: -455.456 where: short stacking energy: -175.262 Base-Backbone interact. energy: -0.124 local terms energy: -161.656305 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -602.615559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.615559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.885542 (E_RNA) where: Base-Base interactions energy: -433.115 where: short stacking energy: -166.972 Base-Backbone interact. energy: -0.000 local terms energy: -169.770557 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -51.872 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: 459 Temperature: 1.000000 Total energy: -605.384368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.384368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.542051 (E_RNA) where: Base-Base interactions energy: -435.308 where: short stacking energy: -174.207 Base-Backbone interact. energy: -0.127 local terms energy: -170.425969 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -584.639223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.639223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.893079 (E_RNA) where: Base-Base interactions energy: -437.376 where: short stacking energy: -170.812 Base-Backbone interact. energy: -0.007 local terms energy: -147.509986 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -51.617 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: 459 Temperature: 1.100000 Total energy: -586.404355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.404355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.644821 (E_RNA) where: Base-Base interactions energy: -428.188 where: short stacking energy: -165.886 Base-Backbone interact. energy: -0.000 local terms energy: -158.456716 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -574.108530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.108530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.312291 (E_RNA) where: Base-Base interactions energy: -428.477 where: short stacking energy: -162.020 Base-Backbone interact. energy: -0.004 local terms energy: -145.831284 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -561.871849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.871849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.000629 (E_RNA) where: Base-Base interactions energy: -414.589 where: short stacking energy: -162.228 Base-Backbone interact. energy: -0.003 local terms energy: -147.408544 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -47.046 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: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -547.738434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.738434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.679352 (E_RNA) where: Base-Base interactions energy: -409.005 where: short stacking energy: -157.851 Base-Backbone interact. energy: -0.538 local terms energy: -139.136073 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -547.019201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.019201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.416320 (E_RNA) where: Base-Base interactions energy: -416.848 where: short stacking energy: -166.313 Base-Backbone interact. energy: -0.167 local terms energy: -130.401292 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -46.737 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: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -480.208651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.208651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.638767 (E_RNA) where: Base-Base interactions energy: -349.371 where: short stacking energy: -122.248 Base-Backbone interact. energy: 0.918 local terms energy: -135.185111 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -621.798253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.798253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.970517 (E_RNA) where: Base-Base interactions energy: -450.109 where: short stacking energy: -172.985 Base-Backbone interact. energy: -0.001 local terms energy: -171.860815 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -51.801 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: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -602.130023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.130023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.465564 (E_RNA) where: Base-Base interactions energy: -441.303 where: short stacking energy: -172.335 Base-Backbone interact. energy: -0.002 local terms energy: -161.160445 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -592.774031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.774031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.821890 (E_RNA) where: Base-Base interactions energy: -435.011 where: short stacking energy: -168.940 Base-Backbone interact. energy: -0.240 local terms energy: -157.963827 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -576.530217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.530217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.891149 (E_RNA) where: Base-Base interactions energy: -424.393 where: short stacking energy: -160.872 Base-Backbone interact. energy: 0.874 local terms energy: -153.804632 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -594.706207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.706207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.094016 (E_RNA) where: Base-Base interactions energy: -444.498 where: short stacking energy: -174.954 Base-Backbone interact. energy: -0.003 local terms energy: -151.188461 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -565.375146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.375146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.587952 (E_RNA) where: Base-Base interactions energy: -424.996 where: short stacking energy: -161.361 Base-Backbone interact. energy: -0.004 local terms energy: -140.588121 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -545.855972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.855972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.268983 (E_RNA) where: Base-Base interactions energy: -408.175 where: short stacking energy: -155.114 Base-Backbone interact. energy: -0.407 local terms energy: -138.441628 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -566.745192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.745192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.939342 (E_RNA) where: Base-Base interactions energy: -428.129 where: short stacking energy: -165.305 Base-Backbone interact. energy: 0.280 local terms energy: -139.090172 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -552.635274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.635274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.893851 (E_RNA) where: Base-Base interactions energy: -409.431 where: short stacking energy: -155.641 Base-Backbone interact. energy: -0.002 local terms energy: -143.460601 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -471.549579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.549579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.187007 (E_RNA) where: Base-Base interactions energy: -349.319 where: short stacking energy: -128.665 Base-Backbone interact. energy: 3.250 local terms energy: -127.118032 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -36.879 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -623.085953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.085953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.374283 (E_RNA) where: Base-Base interactions energy: -450.925 where: short stacking energy: -173.467 Base-Backbone interact. energy: -0.001 local terms energy: -172.448291 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -600.961908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.961908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.182527 (E_RNA) where: Base-Base interactions energy: -447.216 where: short stacking energy: -171.247 Base-Backbone interact. energy: -0.280 local terms energy: -154.511815 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -604.050092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.050092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.292550 (E_RNA) where: Base-Base interactions energy: -434.304 where: short stacking energy: -166.682 Base-Backbone interact. energy: -0.001 local terms energy: -170.123932 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -589.195856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.195856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.414908 (E_RNA) where: Base-Base interactions energy: -430.871 where: short stacking energy: -163.810 Base-Backbone interact. energy: -0.010 local terms energy: -158.534217 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -570.071105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.071105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.542848 (E_RNA) where: Base-Base interactions energy: -417.219 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.364 local terms energy: -153.160587 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -558.431323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.431323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.932670 (E_RNA) where: Base-Base interactions energy: -420.366 where: short stacking energy: -157.998 Base-Backbone interact. energy: -0.245 local terms energy: -139.083208 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -46.221 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -561.530394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.530394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.650528 (E_RNA) where: Base-Base interactions energy: -427.726 where: short stacking energy: -160.323 Base-Backbone interact. energy: 0.610 local terms energy: -134.534326 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -47.009 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: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -570.927498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.927498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.428612 (E_RNA) where: Base-Base interactions energy: -416.998 where: short stacking energy: -160.382 Base-Backbone interact. energy: -0.015 local terms energy: -154.415538 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -48.308 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: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -562.740668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.740668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.168067 (E_RNA) where: Base-Base interactions energy: -412.638 where: short stacking energy: -159.874 Base-Backbone interact. energy: -0.011 local terms energy: -150.518547 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -49.977 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: 461 Temperature: 1.350000 Total energy: -492.311389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.311389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.480851 (E_RNA) where: Base-Base interactions energy: -371.958 where: short stacking energy: -136.812 Base-Backbone interact. energy: 0.452 local terms energy: -121.975114 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -41.903 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -613.949379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.949379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.134007 (E_RNA) where: Base-Base interactions energy: -438.968 where: short stacking energy: -168.460 Base-Backbone interact. energy: -0.279 local terms energy: -174.886658 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -52.288 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -604.658411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.658411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.969107 (E_RNA) where: Base-Base interactions energy: -439.626 where: short stacking energy: -169.683 Base-Backbone interact. energy: -0.008 local terms energy: -166.668768 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -52.110 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -599.334426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.334426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.536946 (E_RNA) where: Base-Base interactions energy: -439.037 where: short stacking energy: -174.411 Base-Backbone interact. energy: -0.042 local terms energy: -160.457948 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -52.262 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -595.708601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.708601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.988224 (E_RNA) where: Base-Base interactions energy: -441.647 where: short stacking energy: -171.215 Base-Backbone interact. energy: -0.212 local terms energy: -154.128762 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -48.800 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: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -575.174819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.174819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.273742 (E_RNA) where: Base-Base interactions energy: -426.246 where: short stacking energy: -164.054 Base-Backbone interact. energy: 0.217 local terms energy: -149.642388 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 0.099 (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: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -569.679359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.679359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.067346 (E_RNA) where: Base-Base interactions energy: -422.062 where: short stacking energy: -165.802 Base-Backbone interact. energy: -0.087 local terms energy: -149.350392 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -571.443310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.443310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.917062 (E_RNA) where: Base-Base interactions energy: -424.127 where: short stacking energy: -162.983 Base-Backbone interact. energy: -0.004 local terms energy: -147.785292 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -562.179959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.179959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.178259 (E_RNA) where: Base-Base interactions energy: -426.135 where: short stacking energy: -162.239 Base-Backbone interact. energy: -0.003 local terms energy: -137.040383 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.998 (S_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: 462 Temperature: 1.300000 Total energy: -555.620895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.620895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.096857 (E_RNA) where: Base-Base interactions energy: -410.755 where: short stacking energy: -153.573 Base-Backbone interact. energy: -0.173 local terms energy: -145.168870 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -482.623000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.623000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.097377 (E_RNA) where: Base-Base interactions energy: -359.360 where: short stacking energy: -137.851 Base-Backbone interact. energy: -0.775 local terms energy: -128.963067 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 6.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -609.507786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.507786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.702134 (E_RNA) where: Base-Base interactions energy: -440.561 where: short stacking energy: -168.348 Base-Backbone interact. energy: -0.001 local terms energy: -169.140231 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -52.062 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -602.752992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.752992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.837978 (E_RNA) where: Base-Base interactions energy: -443.307 where: short stacking energy: -167.471 Base-Backbone interact. energy: -0.002 local terms energy: -159.528991 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -51.916 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: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -598.720353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.720353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.821165 (E_RNA) where: Base-Base interactions energy: -434.985 where: short stacking energy: -166.205 Base-Backbone interact. energy: -0.002 local terms energy: -164.225104 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -588.434948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.434948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.688943 (E_RNA) where: Base-Base interactions energy: -433.958 where: short stacking energy: -169.900 Base-Backbone interact. energy: -0.032 local terms energy: -156.205891 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -593.638709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.638709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.942361 (E_RNA) where: Base-Base interactions energy: -431.258 where: short stacking energy: -164.321 Base-Backbone interact. energy: -0.003 local terms energy: -163.178657 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -579.143625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.143625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.714676 (E_RNA) where: Base-Base interactions energy: -433.864 where: short stacking energy: -171.706 Base-Backbone interact. energy: -0.042 local terms energy: -145.809335 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -564.354833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.354833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.645233 (E_RNA) where: Base-Base interactions energy: -421.433 where: short stacking energy: -159.034 Base-Backbone interact. energy: -0.005 local terms energy: -145.987840 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.781 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -569.499956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.499956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.942023 (E_RNA) where: Base-Base interactions energy: -425.351 where: short stacking energy: -157.474 Base-Backbone interact. energy: -0.001 local terms energy: -144.590021 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -550.377620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.377620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.584753 (E_RNA) where: Base-Base interactions energy: -417.142 where: short stacking energy: -161.352 Base-Backbone interact. energy: -0.003 local terms energy: -133.439387 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -479.545704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.545704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.525961 (E_RNA) where: Base-Base interactions energy: -352.049 where: short stacking energy: -131.108 Base-Backbone interact. energy: 0.508 local terms energy: -128.984948 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -606.033653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.033653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.229428 (E_RNA) where: Base-Base interactions energy: -436.849 where: short stacking energy: -172.098 Base-Backbone interact. energy: -0.000 local terms energy: -170.113453 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -611.211341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.211341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.291027 (E_RNA) where: Base-Base interactions energy: -439.457 where: short stacking energy: -167.488 Base-Backbone interact. energy: -0.001 local terms energy: -171.833674 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -590.417871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.417871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.933834 (E_RNA) where: Base-Base interactions energy: -430.496 where: short stacking energy: -169.085 Base-Backbone interact. energy: -0.006 local terms energy: -160.556650 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -589.750303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.750303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.199494 (E_RNA) where: Base-Base interactions energy: -431.959 where: short stacking energy: -169.682 Base-Backbone interact. energy: -0.005 local terms energy: -158.353352 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -581.601825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.601825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.736839 (E_RNA) where: Base-Base interactions energy: -430.035 where: short stacking energy: -165.544 Base-Backbone interact. energy: -0.001 local terms energy: -151.900082 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -579.390019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.390019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.636297 (E_RNA) where: Base-Base interactions energy: -428.725 where: short stacking energy: -163.227 Base-Backbone interact. energy: -0.001 local terms energy: -150.910168 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -49.233 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: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -562.488400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.488400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.930449 (E_RNA) where: Base-Base interactions energy: -411.417 where: short stacking energy: -160.303 Base-Backbone interact. energy: -0.334 local terms energy: -151.179816 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -48.909 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: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -563.653754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.653754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.816575 (E_RNA) where: Base-Base interactions energy: -422.392 where: short stacking energy: -166.052 Base-Backbone interact. energy: -0.001 local terms energy: -143.415150 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.992 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -554.818688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.818688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.178764 (E_RNA) where: Base-Base interactions energy: -418.712 where: short stacking energy: -161.335 Base-Backbone interact. energy: -0.009 local terms energy: -136.458352 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -518.303502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.303502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.194852 (E_RNA) where: Base-Base interactions energy: -377.426 where: short stacking energy: -145.245 Base-Backbone interact. energy: 1.366 local terms energy: -143.135143 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -37.817 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: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -614.432968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.432968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.941995 (E_RNA) where: Base-Base interactions energy: -443.898 where: short stacking energy: -173.401 Base-Backbone interact. energy: -0.003 local terms energy: -171.041100 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -53.028 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: 2, replica: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -609.499049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.499049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.931165 (E_RNA) where: Base-Base interactions energy: -441.118 where: short stacking energy: -173.837 Base-Backbone interact. energy: -0.001 local terms energy: -169.113713 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -598.961325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.961325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.974614 (E_RNA) where: Base-Base interactions energy: -436.090 where: short stacking energy: -164.065 Base-Backbone interact. energy: -0.001 local terms energy: -162.884251 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -586.809476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.809476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.147514 (E_RNA) where: Base-Base interactions energy: -430.544 where: short stacking energy: -165.119 Base-Backbone interact. energy: -0.415 local terms energy: -156.189256 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -49.641 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: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -589.461253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.461253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.928365 (E_RNA) where: Base-Base interactions energy: -434.878 where: short stacking energy: -169.436 Base-Backbone interact. energy: -0.045 local terms energy: -155.004934 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -50.743 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: 465 Temperature: 1.150000 Total energy: -556.322071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.322071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.550410 (E_RNA) where: Base-Base interactions energy: -410.386 where: short stacking energy: -157.900 Base-Backbone interact. energy: -0.241 local terms energy: -145.922846 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -562.451864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.451864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.551555 (E_RNA) where: Base-Base interactions energy: -422.251 where: short stacking energy: -161.488 Base-Backbone interact. energy: -0.010 local terms energy: -140.290805 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -567.127754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.127754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.297805 (E_RNA) where: Base-Base interactions energy: -426.515 where: short stacking energy: -160.845 Base-Backbone interact. energy: -0.010 local terms energy: -140.772583 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -550.227076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.227076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.431419 (E_RNA) where: Base-Base interactions energy: -407.850 where: short stacking energy: -153.492 Base-Backbone interact. energy: -0.002 local terms energy: -146.894954 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.315 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -495.091568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.091568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.912171 (E_RNA) where: Base-Base interactions energy: -358.312 where: short stacking energy: -127.668 Base-Backbone interact. energy: 1.706 local terms energy: -139.305876 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -613.244814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.244814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.436396 (E_RNA) where: Base-Base interactions energy: -441.710 where: short stacking energy: -171.647 Base-Backbone interact. energy: -0.001 local terms energy: -171.725402 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -52.720 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -606.885151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.885151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.034153 (E_RNA) where: Base-Base interactions energy: -449.384 where: short stacking energy: -169.857 Base-Backbone interact. energy: -0.240 local terms energy: -157.409602 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -588.761149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.761149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.052873 (E_RNA) where: Base-Base interactions energy: -437.491 where: short stacking energy: -167.134 Base-Backbone interact. energy: -0.000 local terms energy: -151.561030 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -589.290599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.290599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.892264 (E_RNA) where: Base-Base interactions energy: -432.781 where: short stacking energy: -165.889 Base-Backbone interact. energy: -0.016 local terms energy: -157.494455 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.602 (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: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -581.521055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.521055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.769326 (E_RNA) where: Base-Base interactions energy: -430.303 where: short stacking energy: -164.366 Base-Backbone interact. energy: -0.044 local terms energy: -151.422123 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -567.297681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.297681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.516833 (E_RNA) where: Base-Base interactions energy: -420.308 where: short stacking energy: -161.368 Base-Backbone interact. energy: -0.292 local terms energy: -146.916814 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -47.692 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: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -568.501130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.501130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.169919 (E_RNA) where: Base-Base interactions energy: -420.745 where: short stacking energy: -160.634 Base-Backbone interact. energy: -0.004 local terms energy: -148.421093 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -49.187 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: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -571.700455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.700455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.062524 (E_RNA) where: Base-Base interactions energy: -422.936 where: short stacking energy: -166.258 Base-Backbone interact. energy: -0.165 local terms energy: -148.962102 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -540.802345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.802345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.320858 (E_RNA) where: Base-Base interactions energy: -409.591 where: short stacking energy: -158.397 Base-Backbone interact. energy: -0.001 local terms energy: -131.728655 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -8.985 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -46.440 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: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -475.403816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.403816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.873522 (E_RNA) where: Base-Base interactions energy: -363.105 where: short stacking energy: -125.368 Base-Backbone interact. energy: 1.034 local terms energy: -118.802112 where: bonds (distance) C4'-P energy: -11.881 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: 5.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -609.474851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.474851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.779947 (E_RNA) where: Base-Base interactions energy: -443.502 where: short stacking energy: -172.404 Base-Backbone interact. energy: -0.126 local terms energy: -166.151414 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -609.369303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.369303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.015414 (E_RNA) where: Base-Base interactions energy: -441.366 where: short stacking energy: -176.867 Base-Backbone interact. energy: -0.001 local terms energy: -168.648607 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -591.077575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.077575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.360281 (E_RNA) where: Base-Base interactions energy: -433.621 where: short stacking energy: -163.669 Base-Backbone interact. energy: -0.002 local terms energy: -157.737671 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -49.351 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: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -582.118306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.118306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.542367 (E_RNA) where: Base-Base interactions energy: -424.904 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.001 local terms energy: -157.945707 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -582.270588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.270588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.397780 (E_RNA) where: Base-Base interactions energy: -428.641 where: short stacking energy: -161.535 Base-Backbone interact. energy: -0.128 local terms energy: -153.628377 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -47.969 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: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -577.698387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.698387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.268644 (E_RNA) where: Base-Base interactions energy: -421.437 where: short stacking energy: -163.485 Base-Backbone interact. energy: -0.001 local terms energy: -156.831215 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -47.530 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: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -567.725627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.725627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.038960 (E_RNA) where: Base-Base interactions energy: -417.785 where: short stacking energy: -158.234 Base-Backbone interact. energy: -0.298 local terms energy: -149.955906 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -537.438593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.438593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.010705 (E_RNA) where: Base-Base interactions energy: -409.347 where: short stacking energy: -157.809 Base-Backbone interact. energy: 0.168 local terms energy: -129.072553 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -536.739881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.739881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.966777 (E_RNA) where: Base-Base interactions energy: -406.272 where: short stacking energy: -152.641 Base-Backbone interact. energy: -0.016 local terms energy: -130.677987 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -46.581 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: 467 Temperature: 1.350000 Total energy: -463.426482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.426482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.035465 (E_RNA) where: Base-Base interactions energy: -364.262 where: short stacking energy: -135.990 Base-Backbone interact. energy: 0.709 local terms energy: -102.482983 where: bonds (distance) C4'-P energy: -12.280 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -36.429 Dist. restrs. and SS energy: 2.609 (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: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -606.317194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.317194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.606069 (E_RNA) where: Base-Base interactions energy: -443.774 where: short stacking energy: -177.117 Base-Backbone interact. energy: -0.239 local terms energy: -162.593089 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -53.397 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -603.743480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.743480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.973135 (E_RNA) where: Base-Base interactions energy: -436.186 where: short stacking energy: -169.117 Base-Backbone interact. energy: -0.000 local terms energy: -167.787167 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -49.421 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: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -602.268620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.268620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.580268 (E_RNA) where: Base-Base interactions energy: -441.982 where: short stacking energy: -169.780 Base-Backbone interact. energy: -0.001 local terms energy: -161.849985 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -52.024 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -596.097765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.097765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.319379 (E_RNA) where: Base-Base interactions energy: -431.662 where: short stacking energy: -169.680 Base-Backbone interact. energy: -0.001 local terms energy: -164.655988 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -582.071396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.071396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.289538 (E_RNA) where: Base-Base interactions energy: -426.091 where: short stacking energy: -164.128 Base-Backbone interact. energy: -0.001 local terms energy: -156.197330 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -579.381771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.381771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.673140 (E_RNA) where: Base-Base interactions energy: -420.579 where: short stacking energy: -162.621 Base-Backbone interact. energy: 0.728 local terms energy: -160.028269 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -577.088883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.088883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.245341 (E_RNA) where: Base-Base interactions energy: -423.303 where: short stacking energy: -164.621 Base-Backbone interact. energy: -0.001 local terms energy: -153.941675 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -527.260373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.260373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.066582 (E_RNA) where: Base-Base interactions energy: -400.122 where: short stacking energy: -150.236 Base-Backbone interact. energy: -0.005 local terms energy: -127.939796 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -43.930 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: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -536.466985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.466985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.813276 (E_RNA) where: Base-Base interactions energy: -402.181 where: short stacking energy: -152.869 Base-Backbone interact. energy: -0.070 local terms energy: -134.745979 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -482.288889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.288889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.072183 (E_RNA) where: Base-Base interactions energy: -375.445 where: short stacking energy: -141.476 Base-Backbone interact. energy: 0.496 local terms energy: -108.122949 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -7.173 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -604.803208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.803208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.892009 (E_RNA) where: Base-Base interactions energy: -445.121 where: short stacking energy: -167.593 Base-Backbone interact. energy: -0.280 local terms energy: -159.491516 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -597.200051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.200051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.410633 (E_RNA) where: Base-Base interactions energy: -436.754 where: short stacking energy: -169.861 Base-Backbone interact. energy: -0.002 local terms energy: -160.654492 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -595.055826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.055826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.525467 (E_RNA) where: Base-Base interactions energy: -431.598 where: short stacking energy: -167.971 Base-Backbone interact. energy: -0.041 local terms energy: -163.886664 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -584.546429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.546429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.738609 (E_RNA) where: Base-Base interactions energy: -435.301 where: short stacking energy: -168.962 Base-Backbone interact. energy: -0.002 local terms energy: -151.272335 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.837 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -578.799300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.799300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.004894 (E_RNA) where: Base-Base interactions energy: -424.069 where: short stacking energy: -163.286 Base-Backbone interact. energy: -0.000 local terms energy: -154.935120 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -50.291 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: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -578.361550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.361550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.724085 (E_RNA) where: Base-Base interactions energy: -426.746 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.000 local terms energy: -151.977641 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -49.346 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: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -570.309399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.309399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.903777 (E_RNA) where: Base-Base interactions energy: -429.645 where: short stacking energy: -167.553 Base-Backbone interact. energy: -0.239 local terms energy: -141.350519 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -520.252772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.252772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.605664 (E_RNA) where: Base-Base interactions energy: -396.131 where: short stacking energy: -144.894 Base-Backbone interact. energy: -0.002 local terms energy: -126.492333 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -43.605 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.019 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -528.846810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.846810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.391868 (E_RNA) where: Base-Base interactions energy: -398.204 where: short stacking energy: -147.731 Base-Backbone interact. energy: -0.051 local terms energy: -131.278407 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -41.760 Dist. restrs. and SS energy: 0.545 (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: 469 Temperature: 1.350000 Total energy: -480.399768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.399768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.738596 (E_RNA) where: Base-Base interactions energy: -362.697 where: short stacking energy: -137.875 Base-Backbone interact. energy: -1.468 local terms energy: -117.573814 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -34.975 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -601.126614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.126614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.515815 (E_RNA) where: Base-Base interactions energy: -441.078 where: short stacking energy: -172.555 Base-Backbone interact. energy: -0.000 local terms energy: -160.437015 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -599.669862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.669862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.770500 (E_RNA) where: Base-Base interactions energy: -434.508 where: short stacking energy: -163.770 Base-Backbone interact. energy: -0.004 local terms energy: -165.258363 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -50.420 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: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -601.262009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.262009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.524484 (E_RNA) where: Base-Base interactions energy: -440.207 where: short stacking energy: -172.734 Base-Backbone interact. energy: -0.041 local terms energy: -161.275784 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -51.333 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: 470 Temperature: 1.050000 Total energy: -587.611734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.611734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.714393 (E_RNA) where: Base-Base interactions energy: -424.214 where: short stacking energy: -158.822 Base-Backbone interact. energy: -0.010 local terms energy: -163.490582 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -572.732669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.732669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.866941 (E_RNA) where: Base-Base interactions energy: -433.991 where: short stacking energy: -167.106 Base-Backbone interact. energy: -0.005 local terms energy: -138.871220 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -585.042494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.042494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.101799 (E_RNA) where: Base-Base interactions energy: -436.505 where: short stacking energy: -170.244 Base-Backbone interact. energy: -0.002 local terms energy: -148.594959 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -47.660 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: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -571.150315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.150315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.508225 (E_RNA) where: Base-Base interactions energy: -417.424 where: short stacking energy: -155.919 Base-Backbone interact. energy: -0.240 local terms energy: -155.370304 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.526 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -489.350033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.350033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.366058 (E_RNA) where: Base-Base interactions energy: -369.549 where: short stacking energy: -138.571 Base-Backbone interact. energy: -0.604 local terms energy: -121.618894 where: bonds (distance) C4'-P energy: -9.893 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -43.692 Dist. restrs. and SS energy: 2.016 (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: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -506.325984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.325984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.576348 (E_RNA) where: Base-Base interactions energy: -368.612 where: short stacking energy: -135.749 Base-Backbone interact. energy: 2.930 local terms energy: -144.894898 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -41.840 Dist. restrs. and SS energy: 4.250 (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: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -540.197164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.197164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.626730 (E_RNA) where: Base-Base interactions energy: -396.867 where: short stacking energy: -153.488 Base-Backbone interact. energy: -0.003 local terms energy: -144.294520 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -607.417080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.417080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.602174 (E_RNA) where: Base-Base interactions energy: -440.073 where: short stacking energy: -168.429 Base-Backbone interact. energy: -0.000 local terms energy: -167.529103 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -612.847339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.847339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.413836 (E_RNA) where: Base-Base interactions energy: -436.865 where: short stacking energy: -173.928 Base-Backbone interact. energy: -0.002 local terms energy: -176.546968 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -52.916 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: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -597.432530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.432530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.501841 (E_RNA) where: Base-Base interactions energy: -441.838 where: short stacking energy: -172.550 Base-Backbone interact. energy: -0.001 local terms energy: -155.663060 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -584.332716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.332716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.489910 (E_RNA) where: Base-Base interactions energy: -432.102 where: short stacking energy: -168.451 Base-Backbone interact. energy: -0.001 local terms energy: -152.386782 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -51.851 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: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -558.187321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.187321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.327307 (E_RNA) where: Base-Base interactions energy: -426.578 where: short stacking energy: -159.117 Base-Backbone interact. energy: -0.002 local terms energy: -131.747094 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -48.129 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: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -574.862132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.862132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.998946 (E_RNA) where: Base-Base interactions energy: -431.804 where: short stacking energy: -167.035 Base-Backbone interact. energy: -0.015 local terms energy: -143.179763 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -571.727000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.727000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.938219 (E_RNA) where: Base-Base interactions energy: -423.424 where: short stacking energy: -160.628 Base-Backbone interact. energy: -0.002 local terms energy: -148.512297 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -48.657 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: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -499.443947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.443947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.020888 (E_RNA) where: Base-Base interactions energy: -364.369 where: short stacking energy: -131.507 Base-Backbone interact. energy: 4.059 local terms energy: -140.710637 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -485.510566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.510566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.049321 (E_RNA) where: Base-Base interactions energy: -372.626 where: short stacking energy: -133.904 Base-Backbone interact. energy: 3.626 local terms energy: -118.048720 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 1.539 (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: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -531.657738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.657738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.077625 (E_RNA) where: Base-Base interactions energy: -401.508 where: short stacking energy: -151.175 Base-Backbone interact. energy: -0.006 local terms energy: -130.562993 where: bonds (distance) C4'-P energy: -9.068 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -47.209 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: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -608.461797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.461797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.861557 (E_RNA) where: Base-Base interactions energy: -443.023 where: short stacking energy: -170.712 Base-Backbone interact. energy: -0.000 local terms energy: -165.838546 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -594.913782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.913782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.236025 (E_RNA) where: Base-Base interactions energy: -431.249 where: short stacking energy: -167.193 Base-Backbone interact. energy: -0.000 local terms energy: -164.231005 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -595.163504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.163504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.389284 (E_RNA) where: Base-Base interactions energy: -430.311 where: short stacking energy: -164.831 Base-Backbone interact. energy: -0.290 local terms energy: -164.787635 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -50.314 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: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -601.391481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.391481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.453960 (E_RNA) where: Base-Base interactions energy: -437.874 where: short stacking energy: -166.448 Base-Backbone interact. energy: -0.041 local terms energy: -163.538561 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -577.041096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.041096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.315659 (E_RNA) where: Base-Base interactions energy: -409.323 where: short stacking energy: -154.136 Base-Backbone interact. energy: 0.187 local terms energy: -168.422829 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -571.672209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.672209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.136806 (E_RNA) where: Base-Base interactions energy: -415.985 where: short stacking energy: -157.502 Base-Backbone interact. energy: -0.012 local terms energy: -156.140337 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -48.134 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: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -564.580905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.580905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.868808 (E_RNA) where: Base-Base interactions energy: -417.921 where: short stacking energy: -153.660 Base-Backbone interact. energy: -0.291 local terms energy: -146.656662 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -47.914 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: 472 Temperature: 1.250000 Total energy: -523.543314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.543314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.531731 (E_RNA) where: Base-Base interactions energy: -385.632 where: short stacking energy: -142.294 Base-Backbone interact. energy: 2.962 local terms energy: -141.862338 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -555.452460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.452460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.718437 (E_RNA) where: Base-Base interactions energy: -417.094 where: short stacking energy: -160.012 Base-Backbone interact. energy: -0.015 local terms energy: -138.609817 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -466.157830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.157830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.225144 (E_RNA) where: Base-Base interactions energy: -349.725 where: short stacking energy: -131.234 Base-Backbone interact. energy: -0.257 local terms energy: -118.243052 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -41.332 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -608.953998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.953998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.150744 (E_RNA) where: Base-Base interactions energy: -440.294 where: short stacking energy: -169.973 Base-Backbone interact. energy: -0.001 local terms energy: -168.861050 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -599.149787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.149787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.286424 (E_RNA) where: Base-Base interactions energy: -445.113 where: short stacking energy: -174.410 Base-Backbone interact. energy: -0.002 local terms energy: -154.948406 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -593.698395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.698395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.977353 (E_RNA) where: Base-Base interactions energy: -444.044 where: short stacking energy: -168.631 Base-Backbone interact. energy: -0.001 local terms energy: -150.382623 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -573.518466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.518466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.152195 (E_RNA) where: Base-Base interactions energy: -424.383 where: short stacking energy: -166.598 Base-Backbone interact. energy: -0.004 local terms energy: -149.765262 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -49.049 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: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -585.415393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.415393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.564106 (E_RNA) where: Base-Base interactions energy: -434.084 where: short stacking energy: -160.817 Base-Backbone interact. energy: -0.001 local terms energy: -151.479272 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -573.994628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.994628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.643508 (E_RNA) where: Base-Base interactions energy: -429.591 where: short stacking energy: -170.141 Base-Backbone interact. energy: -0.007 local terms energy: -145.045103 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -49.707 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: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -570.569143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.569143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.675287 (E_RNA) where: Base-Base interactions energy: -421.645 where: short stacking energy: -157.016 Base-Backbone interact. energy: -0.614 local terms energy: -148.417050 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -46.924 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: 473 Temperature: 1.250000 Total energy: -552.437577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.437577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.721622 (E_RNA) where: Base-Base interactions energy: -415.432 where: short stacking energy: -153.020 Base-Backbone interact. energy: -0.008 local terms energy: -137.280927 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -497.489100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.489100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.910820 (E_RNA) where: Base-Base interactions energy: -369.966 where: short stacking energy: -140.131 Base-Backbone interact. energy: 4.881 local terms energy: -133.825894 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -459.697942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.697942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.915559 (E_RNA) where: Base-Base interactions energy: -349.007 where: short stacking energy: -124.533 Base-Backbone interact. energy: 0.226 local terms energy: -112.135007 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -610.638983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.638983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.797558 (E_RNA) where: Base-Base interactions energy: -441.615 where: short stacking energy: -173.438 Base-Backbone interact. energy: -0.001 local terms energy: -169.529484 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -605.596852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.596852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.890462 (E_RNA) where: Base-Base interactions energy: -438.780 where: short stacking energy: -172.665 Base-Backbone interact. energy: -0.002 local terms energy: -167.108751 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -602.221817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.221817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.611971 (E_RNA) where: Base-Base interactions energy: -437.137 where: short stacking energy: -167.770 Base-Backbone interact. energy: -0.001 local terms energy: -165.530575 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -577.770832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.770832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.905691 (E_RNA) where: Base-Base interactions energy: -418.610 where: short stacking energy: -161.263 Base-Backbone interact. energy: -0.123 local terms energy: -159.172950 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -578.386862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.386862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.894951 (E_RNA) where: Base-Base interactions energy: -432.821 where: short stacking energy: -168.209 Base-Backbone interact. energy: -0.001 local terms energy: -146.073293 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -560.061962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.061962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.417223 (E_RNA) where: Base-Base interactions energy: -412.610 where: short stacking energy: -153.657 Base-Backbone interact. energy: -0.021 local terms energy: -147.785913 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -46.028 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: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -571.850649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.850649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.970077 (E_RNA) where: Base-Base interactions energy: -421.618 where: short stacking energy: -156.874 Base-Backbone interact. energy: -0.002 local terms energy: -150.350257 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -552.605147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.605147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.549211 (E_RNA) where: Base-Base interactions energy: -415.093 where: short stacking energy: -160.624 Base-Backbone interact. energy: -0.580 local terms energy: -137.876714 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.944 (S_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: 474 Temperature: 1.300000 Total energy: -480.911705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.911705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.723621 (E_RNA) where: Base-Base interactions energy: -369.700 where: short stacking energy: -135.280 Base-Backbone interact. energy: -0.011 local terms energy: -112.012714 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -38.821 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: 10, replica: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -488.307186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.307186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.377610 (E_RNA) where: Base-Base interactions energy: -363.991 where: short stacking energy: -126.985 Base-Backbone interact. energy: 1.030 local terms energy: -127.416429 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -604.656649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.656649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.676708 (E_RNA) where: Base-Base interactions energy: -441.454 where: short stacking energy: -166.397 Base-Backbone interact. energy: -0.005 local terms energy: -163.217702 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -596.657204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.657204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.768409 (E_RNA) where: Base-Base interactions energy: -441.078 where: short stacking energy: -166.500 Base-Backbone interact. energy: -0.041 local terms energy: -155.796088 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -594.192480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.192480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.285430 (E_RNA) where: Base-Base interactions energy: -436.816 where: short stacking energy: -169.221 Base-Backbone interact. energy: -0.580 local terms energy: -156.889542 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -582.889409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.889409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.173585 (E_RNA) where: Base-Base interactions energy: -424.070 where: short stacking energy: -162.512 Base-Backbone interact. energy: -0.000 local terms energy: -159.103467 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -49.107 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: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -580.004161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.004161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.137077 (E_RNA) where: Base-Base interactions energy: -434.562 where: short stacking energy: -165.844 Base-Backbone interact. energy: 0.986 local terms energy: -147.923611 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -572.848896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.848896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.296438 (E_RNA) where: Base-Base interactions energy: -420.516 where: short stacking energy: -161.240 Base-Backbone interact. energy: -0.207 local terms energy: -152.573610 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -51.615 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: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -566.881347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.881347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.382725 (E_RNA) where: Base-Base interactions energy: -419.135 where: short stacking energy: -159.036 Base-Backbone interact. energy: -0.001 local terms energy: -148.245921 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -563.416374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.416374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.632507 (E_RNA) where: Base-Base interactions energy: -417.879 where: short stacking energy: -152.571 Base-Backbone interact. energy: -0.002 local terms energy: -145.751352 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -45.168 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -483.733406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.733406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.055060 (E_RNA) where: Base-Base interactions energy: -352.523 where: short stacking energy: -133.426 Base-Backbone interact. energy: -0.881 local terms energy: -132.650997 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -501.663300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.663300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.126753 (E_RNA) where: Base-Base interactions energy: -376.573 where: short stacking energy: -131.153 Base-Backbone interact. energy: 1.720 local terms energy: -127.273678 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -33.369 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: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -607.109145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.109145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.364952 (E_RNA) where: Base-Base interactions energy: -446.552 where: short stacking energy: -168.505 Base-Backbone interact. energy: -0.001 local terms energy: -162.592537 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.780 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -598.895766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.895766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.220133 (E_RNA) where: Base-Base interactions energy: -437.999 where: short stacking energy: -167.823 Base-Backbone interact. energy: -0.072 local terms energy: -161.964504 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -602.573417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.573417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.701609 (E_RNA) where: Base-Base interactions energy: -435.380 where: short stacking energy: -170.942 Base-Backbone interact. energy: -0.002 local terms energy: -167.319397 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -49.421 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: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -586.768728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.768728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.838658 (E_RNA) where: Base-Base interactions energy: -429.825 where: short stacking energy: -162.271 Base-Backbone interact. energy: -0.251 local terms energy: -156.763142 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -49.628 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: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -580.194896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.194896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.303222 (E_RNA) where: Base-Base interactions energy: -429.653 where: short stacking energy: -164.031 Base-Backbone interact. energy: -0.042 local terms energy: -152.953409 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.345 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -582.999630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.999630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.356191 (E_RNA) where: Base-Base interactions energy: -429.238 where: short stacking energy: -167.680 Base-Backbone interact. energy: -0.001 local terms energy: -154.117926 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -567.408414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.408414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.584626 (E_RNA) where: Base-Base interactions energy: -416.733 where: short stacking energy: -157.276 Base-Backbone interact. energy: -0.012 local terms energy: -150.839566 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -49.881 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: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -551.754105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.754105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.929729 (E_RNA) where: Base-Base interactions energy: -410.491 where: short stacking energy: -156.541 Base-Backbone interact. energy: -0.001 local terms energy: -141.437531 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -506.031111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.031111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.679685 (E_RNA) where: Base-Base interactions energy: -372.324 where: short stacking energy: -136.933 Base-Backbone interact. energy: 1.330 local terms energy: -135.685345 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -39.650 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -517.525435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.525435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.014218 (E_RNA) where: Base-Base interactions energy: -393.762 where: short stacking energy: -148.785 Base-Backbone interact. energy: -0.004 local terms energy: -124.248208 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -45.469 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -606.800712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.800712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.895684 (E_RNA) where: Base-Base interactions energy: -441.941 where: short stacking energy: -170.574 Base-Backbone interact. energy: -0.001 local terms energy: -165.151284 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -52.663 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -606.994811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.994811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.115264 (E_RNA) where: Base-Base interactions energy: -448.583 where: short stacking energy: -171.870 Base-Backbone interact. energy: -0.003 local terms energy: -158.529628 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -50.629 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: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -607.512788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.512788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.917649 (E_RNA) where: Base-Base interactions energy: -440.265 where: short stacking energy: -169.029 Base-Backbone interact. energy: -0.123 local terms energy: -167.529681 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -577.357168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.357168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.408782 (E_RNA) where: Base-Base interactions energy: -430.083 where: short stacking energy: -164.333 Base-Backbone interact. energy: -0.007 local terms energy: -148.428181 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -565.941505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.941505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.999957 (E_RNA) where: Base-Base interactions energy: -426.577 where: short stacking energy: -165.287 Base-Backbone interact. energy: 0.921 local terms energy: -140.343755 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -47.591 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: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -563.256385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.256385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.826038 (E_RNA) where: Base-Base interactions energy: -414.648 where: short stacking energy: -158.955 Base-Backbone interact. energy: -0.012 local terms energy: -149.166418 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -49.259 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: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -571.438154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.438154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.617011 (E_RNA) where: Base-Base interactions energy: -427.806 where: short stacking energy: -166.586 Base-Backbone interact. energy: -0.008 local terms energy: -143.802615 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -559.872895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.872895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.447041 (E_RNA) where: Base-Base interactions energy: -426.332 where: short stacking energy: -167.260 Base-Backbone interact. energy: -0.244 local terms energy: -133.870521 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -14.682 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -494.544992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.544992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.928910 (E_RNA) where: Base-Base interactions energy: -375.275 where: short stacking energy: -140.218 Base-Backbone interact. energy: 5.904 local terms energy: -126.558527 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -36.258 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: 10, replica: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -547.132193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.132193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.875152 (E_RNA) where: Base-Base interactions energy: -407.805 where: short stacking energy: -163.077 Base-Backbone interact. energy: -0.158 local terms energy: -140.891970 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -613.580391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.580391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.675467 (E_RNA) where: Base-Base interactions energy: -440.110 where: short stacking energy: -169.868 Base-Backbone interact. energy: -0.004 local terms energy: -174.217737 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -602.800346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.800346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.949175 (E_RNA) where: Base-Base interactions energy: -432.823 where: short stacking energy: -172.264 Base-Backbone interact. energy: -0.000 local terms energy: -170.314021 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -52.657 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -601.563875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.563875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.876543 (E_RNA) where: Base-Base interactions energy: -440.180 where: short stacking energy: -168.962 Base-Backbone interact. energy: -0.009 local terms energy: -162.191785 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -586.036564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.036564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.174570 (E_RNA) where: Base-Base interactions energy: -427.288 where: short stacking energy: -163.793 Base-Backbone interact. energy: -0.001 local terms energy: -159.063990 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 0.138 (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: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -581.632906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.632906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.060621 (E_RNA) where: Base-Base interactions energy: -428.879 where: short stacking energy: -163.263 Base-Backbone interact. energy: -0.001 local terms energy: -153.180514 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -48.572 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: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -571.195999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.195999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.425311 (E_RNA) where: Base-Base interactions energy: -425.486 where: short stacking energy: -161.744 Base-Backbone interact. energy: -0.005 local terms energy: -145.934351 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -47.514 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: 478 Temperature: 1.200000 Total energy: -558.880126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.880126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.251054 (E_RNA) where: Base-Base interactions energy: -418.745 where: short stacking energy: -157.319 Base-Backbone interact. energy: -0.017 local terms energy: -140.489719 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -559.991067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.991067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.318975 (E_RNA) where: Base-Base interactions energy: -419.009 where: short stacking energy: -159.426 Base-Backbone interact. energy: -0.045 local terms energy: -141.265261 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -545.322131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.322131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.988331 (E_RNA) where: Base-Base interactions energy: -403.976 where: short stacking energy: -155.134 Base-Backbone interact. energy: -0.223 local terms energy: -141.789565 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -46.961 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: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -500.616291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.616291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.870121 (E_RNA) where: Base-Base interactions energy: -373.578 where: short stacking energy: -145.611 Base-Backbone interact. energy: 1.667 local terms energy: -129.958988 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -613.304080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.304080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.404587 (E_RNA) where: Base-Base interactions energy: -444.164 where: short stacking energy: -172.718 Base-Backbone interact. energy: -0.238 local terms energy: -169.001809 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -601.458172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.458172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.829294 (E_RNA) where: Base-Base interactions energy: -443.108 where: short stacking energy: -171.620 Base-Backbone interact. energy: -0.047 local terms energy: -158.674863 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -51.236 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: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -593.142511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.142511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.533656 (E_RNA) where: Base-Base interactions energy: -436.221 where: short stacking energy: -169.671 Base-Backbone interact. energy: -0.000 local terms energy: -157.312362 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -37.410 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -49.543 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: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -591.564343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.564343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.101433 (E_RNA) where: Base-Base interactions energy: -437.136 where: short stacking energy: -169.668 Base-Backbone interact. energy: -0.000 local terms energy: -154.965083 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -50.223 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: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -573.577970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.577970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.128004 (E_RNA) where: Base-Base interactions energy: -423.513 where: short stacking energy: -160.039 Base-Backbone interact. energy: -0.148 local terms energy: -150.466794 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -45.660 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: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -594.869911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.869911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.104660 (E_RNA) where: Base-Base interactions energy: -436.345 where: short stacking energy: -169.196 Base-Backbone interact. energy: -0.001 local terms energy: -158.758788 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -49.824 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: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -564.034560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.034560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.585344 (E_RNA) where: Base-Base interactions energy: -417.176 where: short stacking energy: -161.381 Base-Backbone interact. energy: -0.243 local terms energy: -147.166720 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -561.094970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.094970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.276393 (E_RNA) where: Base-Base interactions energy: -418.716 where: short stacking energy: -161.452 Base-Backbone interact. energy: -0.001 local terms energy: -142.559772 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -49.471 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: 9, replica: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -546.904177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.904177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.068564 (E_RNA) where: Base-Base interactions energy: -418.780 where: short stacking energy: -163.292 Base-Backbone interact. energy: -0.006 local terms energy: -128.281977 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -12.858 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -48.642 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: 10, replica: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -476.025950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.025950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.628642 (E_RNA) where: Base-Base interactions energy: -356.555 where: short stacking energy: -136.835 Base-Backbone interact. energy: 0.574 local terms energy: -125.647356 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -38.998 Dist. restrs. and SS energy: 5.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -610.142760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.142760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.217037 (E_RNA) where: Base-Base interactions energy: -441.893 where: short stacking energy: -174.982 Base-Backbone interact. energy: -0.001 local terms energy: -169.123554 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -604.011713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.011713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.314712 (E_RNA) where: Base-Base interactions energy: -440.492 where: short stacking energy: -168.119 Base-Backbone interact. energy: -0.001 local terms energy: -166.815179 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.993 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -599.549276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.549276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.768796 (E_RNA) where: Base-Base interactions energy: -438.880 where: short stacking energy: -171.242 Base-Backbone interact. energy: -0.240 local terms energy: -160.648895 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -50.744 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: 480 Temperature: 1.050000 Total energy: -582.702979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.702979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.038635 (E_RNA) where: Base-Base interactions energy: -434.449 where: short stacking energy: -168.129 Base-Backbone interact. energy: 1.026 local terms energy: -149.616139 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -49.265 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: 480 Temperature: 1.100000 Total energy: -576.426456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.426456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.757621 (E_RNA) where: Base-Base interactions energy: -420.420 where: short stacking energy: -164.558 Base-Backbone interact. energy: -0.002 local terms energy: -156.336020 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -580.746216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.746216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.814916 (E_RNA) where: Base-Base interactions energy: -428.093 where: short stacking energy: -160.483 Base-Backbone interact. energy: -0.004 local terms energy: -152.718068 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -48.438 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: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -572.246442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.246442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.386232 (E_RNA) where: Base-Base interactions energy: -426.700 where: short stacking energy: -167.720 Base-Backbone interact. energy: -0.002 local terms energy: -145.684790 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -48.403 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: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -557.858568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.858568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.062624 (E_RNA) where: Base-Base interactions energy: -418.730 where: short stacking energy: -158.792 Base-Backbone interact. energy: -0.005 local terms energy: -139.327715 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -552.053329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.053329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.479858 (E_RNA) where: Base-Base interactions energy: -402.725 where: short stacking energy: -151.725 Base-Backbone interact. energy: -0.002 local terms energy: -149.753470 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -46.892 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: 480 Temperature: 1.350000 Total energy: -469.880513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.880513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.104519 (E_RNA) where: Base-Base interactions energy: -356.102 where: short stacking energy: -133.282 Base-Backbone interact. energy: 2.420 local terms energy: -124.422228 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 8.224 (S_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: 481 Temperature: 0.900000 Total energy: -619.171639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.171639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.331233 (E_RNA) where: Base-Base interactions energy: -454.698 where: short stacking energy: -179.596 Base-Backbone interact. energy: -0.001 local terms energy: -164.670456 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.160 (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: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -599.939391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.939391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.981910 (E_RNA) where: Base-Base interactions energy: -435.275 where: short stacking energy: -168.603 Base-Backbone interact. energy: -0.000 local terms energy: -164.706236 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -606.442627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.442627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.497830 (E_RNA) where: Base-Base interactions energy: -443.004 where: short stacking energy: -171.808 Base-Backbone interact. energy: -0.000 local terms energy: -163.492915 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -598.282894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.282894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.490616 (E_RNA) where: Base-Base interactions energy: -430.451 where: short stacking energy: -168.776 Base-Backbone interact. energy: -0.156 local terms energy: -167.883192 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -52.449 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -581.715939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.715939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.808713 (E_RNA) where: Base-Base interactions energy: -429.966 where: short stacking energy: -163.704 Base-Backbone interact. energy: 0.352 local terms energy: -152.194073 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -47.058 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: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -582.871303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.871303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.075075 (E_RNA) where: Base-Base interactions energy: -428.830 where: short stacking energy: -169.059 Base-Backbone interact. energy: -0.240 local terms energy: -154.005514 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -567.593678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.593678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.974364 (E_RNA) where: Base-Base interactions energy: -410.246 where: short stacking energy: -161.026 Base-Backbone interact. energy: -0.007 local terms energy: -157.721208 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -549.147745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.147745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.444548 (E_RNA) where: Base-Base interactions energy: -410.525 where: short stacking energy: -159.429 Base-Backbone interact. energy: -0.035 local terms energy: -138.885328 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -49.931 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: 2 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -562.795466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.795466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.121061 (E_RNA) where: Base-Base interactions energy: -411.188 where: short stacking energy: -160.869 Base-Backbone interact. energy: -0.001 local terms energy: -151.931068 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -50.458 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: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -502.726503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.726503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.311613 (E_RNA) where: Base-Base interactions energy: -378.446 where: short stacking energy: -146.015 Base-Backbone interact. energy: 0.684 local terms energy: -125.549772 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -37.867 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: 1, replica: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -612.371823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.371823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.653730 (E_RNA) where: Base-Base interactions energy: -447.455 where: short stacking energy: -175.883 Base-Backbone interact. energy: -0.002 local terms energy: -165.195904 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -602.358922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.358922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.705406 (E_RNA) where: Base-Base interactions energy: -437.233 where: short stacking energy: -169.790 Base-Backbone interact. energy: -0.002 local terms energy: -165.512453 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -51.947 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -601.206529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.206529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.314354 (E_RNA) where: Base-Base interactions energy: -432.550 where: short stacking energy: -161.790 Base-Backbone interact. energy: -0.005 local terms energy: -168.759514 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -598.386413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.386413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.475322 (E_RNA) where: Base-Base interactions energy: -429.899 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.001 local terms energy: -168.575924 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -52.371 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -590.024282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.024282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.199733 (E_RNA) where: Base-Base interactions energy: -435.560 where: short stacking energy: -165.742 Base-Backbone interact. energy: -0.003 local terms energy: -154.637231 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -47.914 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: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -576.347119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.347119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.969834 (E_RNA) where: Base-Base interactions energy: -428.206 where: short stacking energy: -164.419 Base-Backbone interact. energy: -0.003 local terms energy: -148.761136 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -49.810 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: 7, replica: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -560.889983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.889983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.077563 (E_RNA) where: Base-Base interactions energy: -411.132 where: short stacking energy: -156.281 Base-Backbone interact. energy: -0.010 local terms energy: -149.934801 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -46.320 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: 8, replica: 4 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -551.277355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.277355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.720337 (E_RNA) where: Base-Base interactions energy: -401.905 where: short stacking energy: -155.307 Base-Backbone interact. energy: -0.044 local terms energy: -149.771767 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -556.340071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.340071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.706591 (E_RNA) where: Base-Base interactions energy: -416.332 where: short stacking energy: -162.027 Base-Backbone interact. energy: -0.226 local terms energy: -140.148786 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -47.648 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: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -491.158477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.158477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.114750 (E_RNA) where: Base-Base interactions energy: -355.156 where: short stacking energy: -126.686 Base-Backbone interact. energy: -0.028 local terms energy: -136.930919 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 0.956 (S_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: 483 Temperature: 0.900000 Total energy: -612.121463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.121463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.323356 (E_RNA) where: Base-Base interactions energy: -442.314 where: short stacking energy: -174.049 Base-Backbone interact. energy: -0.000 local terms energy: -170.008645 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -49.004 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: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -593.844999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.844999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.471935 (E_RNA) where: Base-Base interactions energy: -436.091 where: short stacking energy: -171.055 Base-Backbone interact. energy: -0.002 local terms energy: -158.378933 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -599.739870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.739870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.948043 (E_RNA) where: Base-Base interactions energy: -436.884 where: short stacking energy: -164.642 Base-Backbone interact. energy: -0.001 local terms energy: -163.313322 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -597.983338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.983338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.296457 (E_RNA) where: Base-Base interactions energy: -438.095 where: short stacking energy: -169.133 Base-Backbone interact. energy: -0.238 local terms energy: -159.963310 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -592.806031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.806031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.139602 (E_RNA) where: Base-Base interactions energy: -432.660 where: short stacking energy: -171.265 Base-Backbone interact. energy: -0.003 local terms energy: -160.476355 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -576.075050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.075050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.272298 (E_RNA) where: Base-Base interactions energy: -419.369 where: short stacking energy: -156.481 Base-Backbone interact. energy: -0.003 local terms energy: -157.619143 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -51.627 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -564.284620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.284620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.680710 (E_RNA) where: Base-Base interactions energy: -417.707 where: short stacking energy: -165.241 Base-Backbone interact. energy: 0.665 local terms energy: -147.638708 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -48.501 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: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -567.347711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.347711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.644450 (E_RNA) where: Base-Base interactions energy: -422.068 where: short stacking energy: -157.614 Base-Backbone interact. energy: -0.001 local terms energy: -145.575305 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -48.298 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: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -551.516192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.516192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.737361 (E_RNA) where: Base-Base interactions energy: -407.834 where: short stacking energy: -151.888 Base-Backbone interact. energy: -0.051 local terms energy: -143.852661 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -490.327324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.327324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.607861 (E_RNA) where: Base-Base interactions energy: -360.629 where: short stacking energy: -134.024 Base-Backbone interact. energy: 0.794 local terms energy: -131.773245 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -611.160059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.160059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.295036 (E_RNA) where: Base-Base interactions energy: -444.493 where: short stacking energy: -168.682 Base-Backbone interact. energy: -0.000 local terms energy: -167.721308 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -595.547020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.547020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.637915 (E_RNA) where: Base-Base interactions energy: -439.088 where: short stacking energy: -173.094 Base-Backbone interact. energy: -0.156 local terms energy: -156.393698 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -602.845988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.845988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.982658 (E_RNA) where: Base-Base interactions energy: -436.754 where: short stacking energy: -167.704 Base-Backbone interact. energy: -0.007 local terms energy: -166.221716 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -599.418608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.418608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.633159 (E_RNA) where: Base-Base interactions energy: -434.795 where: short stacking energy: -165.395 Base-Backbone interact. energy: -0.006 local terms energy: -166.512446 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.680 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -583.568031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.568031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.980361 (E_RNA) where: Base-Base interactions energy: -430.661 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.576 local terms energy: -152.743244 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -52.038 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: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -590.698144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.698144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.144952 (E_RNA) where: Base-Base interactions energy: -430.273 where: short stacking energy: -170.153 Base-Backbone interact. energy: -0.003 local terms energy: -160.869070 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -51.001 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: 484 Temperature: 1.200000 Total energy: -583.320220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.320220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.685347 (E_RNA) where: Base-Base interactions energy: -430.634 where: short stacking energy: -170.969 Base-Backbone interact. energy: -0.156 local terms energy: -152.894486 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -49.388 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: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -556.602548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.602548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.150207 (E_RNA) where: Base-Base interactions energy: -412.254 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.575 local terms energy: -144.962275 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -547.540062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.540062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.069897 (E_RNA) where: Base-Base interactions energy: -407.299 where: short stacking energy: -150.826 Base-Backbone interact. energy: -0.036 local terms energy: -140.734778 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -45.185 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -489.711196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.711196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.561184 (E_RNA) where: Base-Base interactions energy: -355.572 where: short stacking energy: -127.648 Base-Backbone interact. energy: -0.544 local terms energy: -134.445264 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -34.801 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: 1, replica: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -607.198596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.198596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.505337 (E_RNA) where: Base-Base interactions energy: -440.886 where: short stacking energy: -173.180 Base-Backbone interact. energy: -0.003 local terms energy: -167.801864 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -602.847856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.847856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.170167 (E_RNA) where: Base-Base interactions energy: -437.793 where: short stacking energy: -172.942 Base-Backbone interact. energy: -0.082 local terms energy: -165.295217 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -49.770 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: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -586.416512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.416512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.600318 (E_RNA) where: Base-Base interactions energy: -425.210 where: short stacking energy: -161.145 Base-Backbone interact. energy: 0.275 local terms energy: -161.665828 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -48.534 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: 3 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -596.475313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.475313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.599311 (E_RNA) where: Base-Base interactions energy: -435.990 where: short stacking energy: -167.850 Base-Backbone interact. energy: -0.000 local terms energy: -160.608934 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -51.563 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: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -585.731252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.731252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.347840 (E_RNA) where: Base-Base interactions energy: -424.574 where: short stacking energy: -161.804 Base-Backbone interact. energy: 0.434 local terms energy: -162.784961 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -580.462347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.462347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.955780 (E_RNA) where: Base-Base interactions energy: -426.449 where: short stacking energy: -160.026 Base-Backbone interact. energy: -0.007 local terms energy: -154.499682 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -564.838632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.838632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.657464 (E_RNA) where: Base-Base interactions energy: -409.038 where: short stacking energy: -155.157 Base-Backbone interact. energy: -0.001 local terms energy: -156.618455 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -48.754 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: 8, replica: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -557.347010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.347010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.600901 (E_RNA) where: Base-Base interactions energy: -412.509 where: short stacking energy: -160.015 Base-Backbone interact. energy: -0.001 local terms energy: -145.090933 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -554.493445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.493445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.140957 (E_RNA) where: Base-Base interactions energy: -405.685 where: short stacking energy: -155.162 Base-Backbone interact. energy: -0.174 local terms energy: -149.282145 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -506.632599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.632599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.784871 (E_RNA) where: Base-Base interactions energy: -383.464 where: short stacking energy: -144.633 Base-Backbone interact. energy: -0.601 local terms energy: -128.719764 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 6.152 (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: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -615.127611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.127611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.201634 (E_RNA) where: Base-Base interactions energy: -451.673 where: short stacking energy: -175.520 Base-Backbone interact. energy: -0.001 local terms energy: -163.527443 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -51.099 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: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -604.510008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.510008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.802057 (E_RNA) where: Base-Base interactions energy: -443.351 where: short stacking energy: -172.151 Base-Backbone interact. energy: -0.000 local terms energy: -164.516842 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.066 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -596.917111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.917111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.253535 (E_RNA) where: Base-Base interactions energy: -433.873 where: short stacking energy: -169.716 Base-Backbone interact. energy: -0.211 local terms energy: -163.169630 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -587.763242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.763242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.922161 (E_RNA) where: Base-Base interactions energy: -429.195 where: short stacking energy: -172.988 Base-Backbone interact. energy: -0.001 local terms energy: -158.726531 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -584.971395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.971395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.194986 (E_RNA) where: Base-Base interactions energy: -428.969 where: short stacking energy: -166.647 Base-Backbone interact. energy: -0.321 local terms energy: -155.904269 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -586.311268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.311268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.430208 (E_RNA) where: Base-Base interactions energy: -431.826 where: short stacking energy: -162.905 Base-Backbone interact. energy: -0.019 local terms energy: -154.908122 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -569.276565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.276565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.653779 (E_RNA) where: Base-Base interactions energy: -421.656 where: short stacking energy: -161.769 Base-Backbone interact. energy: -0.011 local terms energy: -147.986906 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -564.557647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.557647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.404360 (E_RNA) where: Base-Base interactions energy: -418.401 where: short stacking energy: -163.997 Base-Backbone interact. energy: -0.004 local terms energy: -146.999577 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -551.890473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.890473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.532651 (E_RNA) where: Base-Base interactions energy: -411.260 where: short stacking energy: -158.236 Base-Backbone interact. energy: -0.021 local terms energy: -141.251352 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -507.704958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.704958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.035035 (E_RNA) where: Base-Base interactions energy: -372.817 where: short stacking energy: -129.754 Base-Backbone interact. energy: -0.764 local terms energy: -136.454082 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -612.151553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.151553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.258780 (E_RNA) where: Base-Base interactions energy: -447.096 where: short stacking energy: -176.587 Base-Backbone interact. energy: -0.000 local terms energy: -165.162688 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -606.123015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.123015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.638064 (E_RNA) where: Base-Base interactions energy: -446.535 where: short stacking energy: -173.486 Base-Backbone interact. energy: -0.043 local terms energy: -160.059905 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -595.113794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.113794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.344573 (E_RNA) where: Base-Base interactions energy: -437.092 where: short stacking energy: -168.427 Base-Backbone interact. energy: -0.026 local terms energy: -158.746210 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -596.273534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.273534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.521014 (E_RNA) where: Base-Base interactions energy: -431.151 where: short stacking energy: -165.767 Base-Backbone interact. energy: -0.004 local terms energy: -165.365798 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -52.403 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: 487 Temperature: 1.100000 Total energy: -575.861569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.861569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.181815 (E_RNA) where: Base-Base interactions energy: -424.066 where: short stacking energy: -163.554 Base-Backbone interact. energy: -0.000 local terms energy: -152.348532 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -562.621618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.621618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.653681 (E_RNA) where: Base-Base interactions energy: -408.850 where: short stacking energy: -157.055 Base-Backbone interact. energy: -0.032 local terms energy: -153.771954 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -50.676 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: 7, replica: 7 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -560.880328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.880328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.317522 (E_RNA) where: Base-Base interactions energy: -420.768 where: short stacking energy: -161.221 Base-Backbone interact. energy: -0.001 local terms energy: -141.867106 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -562.224622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.224622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.523166 (E_RNA) where: Base-Base interactions energy: -417.816 where: short stacking energy: -163.034 Base-Backbone interact. energy: -0.017 local terms energy: -144.690195 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -555.266606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.266606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.542940 (E_RNA) where: Base-Base interactions energy: -415.597 where: short stacking energy: -159.634 Base-Backbone interact. energy: -0.002 local terms energy: -139.944034 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -46.893 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -484.362219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.362219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.931834 (E_RNA) where: Base-Base interactions energy: -363.206 where: short stacking energy: -135.120 Base-Backbone interact. energy: 0.280 local terms energy: -126.006039 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: 4.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -609.953186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.953186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.143069 (E_RNA) where: Base-Base interactions energy: -445.275 where: short stacking energy: -169.866 Base-Backbone interact. energy: -0.003 local terms energy: -164.864477 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -610.226279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.226279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.373582 (E_RNA) where: Base-Base interactions energy: -446.831 where: short stacking energy: -169.070 Base-Backbone interact. energy: -0.001 local terms energy: -163.541536 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -49.137 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: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -607.507780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.507780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.603456 (E_RNA) where: Base-Base interactions energy: -446.174 where: short stacking energy: -170.259 Base-Backbone interact. energy: -0.000 local terms energy: -161.428866 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -586.956564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.956564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.383267 (E_RNA) where: Base-Base interactions energy: -430.703 where: short stacking energy: -165.844 Base-Backbone interact. energy: -0.014 local terms energy: -156.665681 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -574.457883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.457883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.868914 (E_RNA) where: Base-Base interactions energy: -430.640 where: short stacking energy: -168.654 Base-Backbone interact. energy: -0.001 local terms energy: -144.227705 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -50.174 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: 488 Temperature: 1.150000 Total energy: -572.792333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.792333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.202182 (E_RNA) where: Base-Base interactions energy: -419.265 where: short stacking energy: -161.980 Base-Backbone interact. energy: -0.003 local terms energy: -153.933379 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -574.267302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.267302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.403628 (E_RNA) where: Base-Base interactions energy: -420.961 where: short stacking energy: -164.662 Base-Backbone interact. energy: -0.022 local terms energy: -153.420311 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -558.099471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.099471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.546853 (E_RNA) where: Base-Base interactions energy: -418.058 where: short stacking energy: -160.791 Base-Backbone interact. energy: -0.001 local terms energy: -140.487795 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -48.101 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: 9, replica: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -559.698370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.698370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.092134 (E_RNA) where: Base-Base interactions energy: -416.708 where: short stacking energy: -156.847 Base-Backbone interact. energy: -0.001 local terms energy: -143.383247 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -48.177 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: 10, replica: 9 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -494.194370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.194370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.233415 (E_RNA) where: Base-Base interactions energy: -370.442 where: short stacking energy: -137.186 Base-Backbone interact. energy: 2.850 local terms energy: -127.641681 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -604.366698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.366698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.630244 (E_RNA) where: Base-Base interactions energy: -441.776 where: short stacking energy: -171.319 Base-Backbone interact. energy: -0.010 local terms energy: -162.843740 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -602.028351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.028351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.195702 (E_RNA) where: Base-Base interactions energy: -446.312 where: short stacking energy: -173.191 Base-Backbone interact. energy: -0.002 local terms energy: -155.881678 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -599.487344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.487344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.832402 (E_RNA) where: Base-Base interactions energy: -429.025 where: short stacking energy: -166.119 Base-Backbone interact. energy: -0.010 local terms energy: -170.798140 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -575.885942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.885942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.076532 (E_RNA) where: Base-Base interactions energy: -431.505 where: short stacking energy: -162.608 Base-Backbone interact. energy: -0.008 local terms energy: -144.563585 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -585.842719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.842719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.272998 (E_RNA) where: Base-Base interactions energy: -427.414 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.283 local terms energy: -158.576604 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -46.189 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -583.221325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.221325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.353715 (E_RNA) where: Base-Base interactions energy: -434.955 where: short stacking energy: -170.721 Base-Backbone interact. energy: -0.000 local terms energy: -148.398247 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -48.891 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: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -572.590220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.590220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.908790 (E_RNA) where: Base-Base interactions energy: -417.537 where: short stacking energy: -160.908 Base-Backbone interact. energy: -0.000 local terms energy: -155.371463 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -48.534 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: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -566.313551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.313551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.538945 (E_RNA) where: Base-Base interactions energy: -419.473 where: short stacking energy: -158.816 Base-Backbone interact. energy: -0.001 local terms energy: -147.065461 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -536.967441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.967441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.727461 (E_RNA) where: Base-Base interactions energy: -409.660 where: short stacking energy: -152.234 Base-Backbone interact. energy: -0.213 local terms energy: -127.854314 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -486.610560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.610560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.804788 (E_RNA) where: Base-Base interactions energy: -368.139 where: short stacking energy: -136.835 Base-Backbone interact. energy: 0.376 local terms energy: -121.041903 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -37.198 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) out arg RESULTS//1/H132-15d34fe5_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -608.707551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.707551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.971931 (E_RNA) where: Base-Base interactions energy: -434.323 where: short stacking energy: -162.343 Base-Backbone interact. energy: -0.001 local terms energy: -174.647630 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -613.623399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.623399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.716256 (E_RNA) where: Base-Base interactions energy: -439.105 where: short stacking energy: -168.219 Base-Backbone interact. energy: -0.003 local terms energy: -174.608461 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -52.547 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -587.371023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.371023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.414414 (E_RNA) where: Base-Base interactions energy: -435.262 where: short stacking energy: -163.599 Base-Backbone interact. energy: -0.002 local terms energy: -152.150588 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -598.061171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.061171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.415936 (E_RNA) where: Base-Base interactions energy: -434.120 where: short stacking energy: -167.232 Base-Backbone interact. energy: -0.001 local terms energy: -164.295181 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -52.115 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: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -588.337029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.337029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.857634 (E_RNA) where: Base-Base interactions energy: -436.678 where: short stacking energy: -170.183 Base-Backbone interact. energy: -0.001 local terms energy: -152.178744 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -45.650 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -578.647757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.647757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.837204 (E_RNA) where: Base-Base interactions energy: -427.661 where: short stacking energy: -165.425 Base-Backbone interact. energy: -0.005 local terms energy: -151.172148 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -50.460 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: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -567.797720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.797720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.144271 (E_RNA) where: Base-Base interactions energy: -423.292 where: short stacking energy: -164.390 Base-Backbone interact. energy: -0.002 local terms energy: -144.850067 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -49.302 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: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -564.987344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.987344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.307147 (E_RNA) where: Base-Base interactions energy: -420.927 where: short stacking energy: -161.110 Base-Backbone interact. energy: -0.001 local terms energy: -144.380062 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -501.298779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.298779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.510966 (E_RNA) where: Base-Base interactions energy: -390.448 where: short stacking energy: -139.903 Base-Backbone interact. energy: -0.186 local terms energy: -110.876709 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -12.509 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -34.073 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -535.110178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.110178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.930098 (E_RNA) where: Base-Base interactions energy: -390.008 where: short stacking energy: -154.000 Base-Backbone interact. energy: -0.628 local terms energy: -147.578795 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.285 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -607.625219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.625219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.774059 (E_RNA) where: Base-Base interactions energy: -446.021 where: short stacking energy: -174.713 Base-Backbone interact. energy: -0.148 local terms energy: -161.605209 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -612.288565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.288565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.352051 (E_RNA) where: Base-Base interactions energy: -444.796 where: short stacking energy: -170.309 Base-Backbone interact. energy: -0.001 local terms energy: -167.555208 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -567.343604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.343604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.933144 (E_RNA) where: Base-Base interactions energy: -420.667 where: short stacking energy: -156.527 Base-Backbone interact. energy: -0.003 local terms energy: -147.262810 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -45.627 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: 8 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -583.807904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.807904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.014009 (E_RNA) where: Base-Base interactions energy: -433.912 where: short stacking energy: -166.784 Base-Backbone interact. energy: -0.044 local terms energy: -150.058011 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -46.621 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: 2 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -574.402641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.402641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.685467 (E_RNA) where: Base-Base interactions energy: -422.638 where: short stacking energy: -162.753 Base-Backbone interact. energy: -0.001 local terms energy: -153.024359 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -569.285201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.285201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.637485 (E_RNA) where: Base-Base interactions energy: -423.369 where: short stacking energy: -163.161 Base-Backbone interact. energy: -0.044 local terms energy: -147.113408 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.352 (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: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -569.703235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.703235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.962368 (E_RNA) where: Base-Base interactions energy: -421.144 where: short stacking energy: -158.818 Base-Backbone interact. energy: -0.003 local terms energy: -148.815195 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -568.472927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.472927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.690802 (E_RNA) where: Base-Base interactions energy: -435.163 where: short stacking energy: -166.231 Base-Backbone interact. energy: 0.103 local terms energy: -133.631072 where: bonds (distance) C4'-P energy: -10.283 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -45.944 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: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -496.344108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.344108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.880819 (E_RNA) where: Base-Base interactions energy: -378.938 where: short stacking energy: -136.779 Base-Backbone interact. energy: 1.473 local terms energy: -120.415686 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -546.091154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.091154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.657180 (E_RNA) where: Base-Base interactions energy: -403.462 where: short stacking energy: -154.782 Base-Backbone interact. energy: -0.011 local terms energy: -143.184737 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -50.890 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)